3-Acetylthio-2-carbamoylmethylpropanoic acid

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Basic information

Standard SMILES: CC(=O)SCC(CC(N)=O)C(=O)O
InChIKey: BZQBCXATFYPNAT-UHFFFAOYSA-N
Molecular formula: C7H11NO4S
Average molar mass: 205.23 g/mol
Monoisotopic mass: 205.04087901

Names & identifiers

Preferred name: 3-Acetylthio-2-carbamoylmethylpropanoic acid
IUPAC: 2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoic acid

Names & synonyms

SCHEMBL11483947BZQBCXATFYPNAT-UHFFFAOYSA-N3-acetylthio-2-carbamoylmethylpropanoic acid3-acetylthio-2-(carbamoylmethyl)propanoic acid

Database identifiers

PubChem CID: 20344453

Properties

Computed structural properties

XLogP: -1
Topological polar surface area: 123 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 13
Formal charge: 0
Complexity: 229

Related reactions

8 records

New reaction record

HRID 65788As reactantuspto-grants-1978_12

HRID 262373As reactantuspto-grants-1979_05

HRID 372381As reactantuspto-grants-1978_05

HRID 1128079As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1561797As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1704785As reactantuspto-grants-1978_11

HRID 2049783As reactantuspto-grants-1980_04

HRID 2049784As reactantuspto-grants-1980_04

Compound notes

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