Substances (GSRS)

BUTANEDIOIC ACID, 2-(((2R)-2-(ACETYLAMINO)-2-CARBOXYETHYL)THIO)-, 4-METHYL ESTER

Also: N-ACETYL-R-(1-CARBONYL-2-METHOXYCARBONYLETHYL)CYSTEINE

chemicalUNII 44T5RYJ96T
Open FDA's page for this record
Substance class
chemical
Definition type
PRIMARY
Definition level
COMPLETE
Uuid
c61dd8cd-7f0f-4137-b90b-859c609456c5
Version
2
UNII
44T5RYJ96T
Codes
  1. Uuid
    87cbf8b5-2bc8-46c8-922e-04939b64db2e
    Code
    1162749-71-4
    Type
    PRIMARY
    Url
    https://commonchemistry.cas.org/detail?cas_rn=1162749-71-4
    Code system
    CAS
    References
    5daee439-1e5b-43db-b435-82722bf4d7c4, 778c93ff-35fa-4f70-a00a-38f113737889
  2. Uuid
    d543fff5-d010-409f-ac51-2a40a84d77c2
    Code
    73425523
    Type
    PRIMARY
    Url
    https://pubchem.ncbi.nlm.nih.gov/compound/73425523
    Code system
    PUBCHEM
    References
    5daee439-1e5b-43db-b435-82722bf4d7c4
  3. Uuid
    ffe4d010-8a46-4245-9369-3147c35a0e7a
    Code
    44T5RYJ96T
    Type
    PRIMARY
    Code system
    FDA UNII
Relationships
  1. Uuid
    52543eb1-6391-4562-9c10-52d3a133ec05
    Comments
    Unit: percent of dose; Amount combined with other N-acetylcysteine conjugates
    Qualification
    URINE
    Type
    PARENT->METABOLITE INACTIVE
    Interaction type
    IN-VIVO
    Amount
    Uuid
    967ccb69-4640-44bf-bfa1-90e6c3d03059
    Type
    RELATIONSHIP_AMOUNT
    Average
    2.1
    Related substance
    Uuid
    a9802d80-2b4d-471e-90d5-4f76716cf76e
    Refuuid
    00a0cb5d-d9bd-496f-be14-2edc89bc6e0a
    Name
    DIMETHYL FUMARATE
    UNII
    FO2303MNI2
    Linking ID
    FO2303MNI2
    Ref pname
    DIMETHYL FUMARATE
    Substance class
    reference
Names
  1. Uuid
    10d16bd3-c815-4c2a-914b-91b087f39d39
    Name
    BUTANEDIOIC ACID, 2-(((2R)-2-(ACETYLAMINO)-2-CARBOXYETHYL)THIO)-, 4-METHYL ESTER
    StdName
    BUTANEDIOIC ACID, 2-(((2R)-2-(ACETYLAMINO)-2-CARBOXYETHYL)THIO)-, 4-METHYL ESTER
    Type
    cn
    Preferred
    false
    Display name
    false
    Languages
    en
    References
    84d96593-a91c-44c6-bed4-14cc9099ece9
  2. Uuid
    78b6a6ec-9a08-49fe-9714-7726d038f9c1
    Name
    N-ACETYL-R-(1-CARBONYL-2-METHOXYCARBONYLETHYL)CYSTEINE
    StdName
    N-ACETYL-R-(1-CARBONYL-2-METHOXYCARBONYLETHYL)CYSTEINE
    Type
    cn
    Preferred
    false
    Display name
    true
    Languages
    en
    References
    f1a04599-c746-4c62-b0cd-f7dc4f09953a
References
  1. Uuid
    f1a04599-c746-4c62-b0cd-f7dc4f09953a
    Citation
    J Invest Dermatol 129 231 (2009)
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN, PUBLIC_DOMAIN_RELEASE, AUTO_SELECTED
  2. Uuid
    84d96593-a91c-44c6-bed4-14cc9099ece9
    Citation
    SciFinder
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN
  3. Uuid
    5daee439-1e5b-43db-b435-82722bf4d7c4
    Citation
    SRS CODE IMPORT
    Doc type
    SRS
    Public domain
    true
    Document date
    1493392247000
    Tags
    NOMEN
  4. Uuid
    2602e283-8671-40f9-a55c-f5151b73bd23
    Citation
    SRS import [44T5RYJ96T]
    Url
    http://fdasis.nlm.nih.gov/srs/srsdirect.jsp?regno=44T5RYJ96T
    Doc type
    SRS
    Public domain
    true
    Document date
    1493392247000
    Tags
    NOMEN
  5. Uuid
    74bf16e4-5ec2-4d2c-87d5-f56ea6a5b67f
    Citation
    STN(SciFinder)
    Doc type
    SRS
    Public domain
    true
    Tags
    NOMEN
  6. Uuid
    778c93ff-35fa-4f70-a00a-38f113737889
    Citation
    STN
    Doc type
    STN (SCIFINDER)
    Public domain
    true
Moieties
  1. Uuid
    846cb8e9-02f6-4cb8-856a-1e3d3ffbf5e7
    ID
    846cb8e9-02f6-4cb8-856a-1e3d3ffbf5e7
    Smiles
    CC(=O)N[C@@H](CSC(CC(=O)OC)C(=O)O)C(=O)O
    Formula
    C10H15NO7S
    Atropisomerism
    No
    Charge
    0
    Count
    1
    Stereochemistry
    EPIMERIC
    Defined stereo
    1
    Ez centers
    0
    Molecular weight
    293.2951
    Optical activity
    UNSPECIFIED
    Stereo centers
    2
    Molfile

    Marvin 01132106522D 19 18 0 0 1 0 999 V2000 6.7746 -2.0071 0.0000 C 0 0 2 0 0 0 0 0 0 1 0 0 6.7746 -2.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 -3.2426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 -4.0664 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0 6.7746 -4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 -4.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 -3.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 -4.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -4.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2043 -4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9190 -4.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2043 -5.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 -1.5953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 -2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 -2.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2043 -2.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 -0.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 6 0 0 0 1 17 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 4 10 1 0 0 0 0 6 5 1 0 0 0 0 6 7 2 0 0 0 0 8 6 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END

    Count amount
    Type
    MOL RATIO
    Average
    1
    Units
    MOL RATIO
    Uuid
    3f7a6630-0546-4e5d-8f7b-4d45defd451a
Structure
ID
59895976-a289-4717-8761-3a63094af569
Smiles
CC(=O)N[C@@H](CSC(CC(=O)OC)C(=O)O)C(=O)O
Formula
C10H15NO7S
Atropisomerism
No
Charge
0
Count
1
Stereochemistry
EPIMERIC
Defined stereo
1
Ez centers
0
Molecular weight
293.2951
Optical activity
UNSPECIFIED
Stereo centers
2
Molfile

Marvin 01132104392D 19 18 0 0 1 0 999 V2000 5.3450 -4.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 -4.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7746 -4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 -4.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2043 -4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9190 -4.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2043 -5.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 -3.2426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7746 -2.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7746 -2.0071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4894 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2043 -2.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 -0.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 -1.5953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 -2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 -2.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 -3.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -4.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 2 18 2 0 0 0 0 1 19 1 0 0 0 0 M END

References
74bf16e4-5ec2-4d2c-87d5-f56ea6a5b67f, 2602e283-8671-40f9-a55c-f5151b73bd23
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Data from openFDA, FDA's public API. FDA says not to rely on it to make decisions about medical care and to treat every result as unvalidated; confirm against FDA's own record and the product labeling. Not medical or legal advice.