3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid

C11H14N2O3S — CID 64896435

IUPAC3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid
SMILESCSc1cccc(NC(=O)C(N)CC(=O)O)c1
InChIInChI=1S/C11H14N2O3S/c1-17-8-4-2-3-7(5-8)13-11(16)9(12)6-10(14)15/h2-5,9H,6,12H2,1H3,(H,13,16)(H,14,15)
InChIKeyRYVMKBBVYYAVNB-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.15
Rot. Bonds5

About 3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid

3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid (PubChem CID 64896435) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid
PubChem CID64896435
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid
SMILESCSc1cccc(NC(=O)C(N)CC(=O)O)c1
InChIInChI=1S/C11H14N2O3S/c1-17-8-4-2-3-7(5-8)13-11(16)9(12)6-10(14)15/h2-5,9H,6,12H2,1H3,(H,13,16)(H,14,15)
InChIKeyRYVMKBBVYYAVNB-UHFFFAOYSA-N
XLogP1.15
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894583
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119671133
2-(carbamoylamino)-N-(3-methylsulfanylphenyl)propanamide
CID 74646045
(2S)-2-methylsulfanyl-N-(3-methylsulfanylphenyl)propanamide
CID 38886217
3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid
CID 64894519
2-methyl-3-(methylamino)-N-(3-methylsulfanylphenyl)propanamide;hydrochloride
CID 119671136
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
(2R)-2-methoxy-N-(3-methylsulfanylphenyl)-2-phenylacetamide
CID 124616033
6-(3-methylsulfanylanilino)-6-oxohexanoic acid
CID 43529412
3-amino-4-(3,5-difluoroanilino)-4-oxobutanoic acid
CID 64896445
2-cyano-N-(3-methylsulfanylphenyl)butanamide
CID 55207141
2-(diethylamino)-N-(3-methylsulfanylphenyl)-2-phenylacetamide
CID 56538563

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid (CID 64896435) is 3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid is CSc1cccc(NC(=O)C(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid?
The InChIKey is RYVMKBBVYYAVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-17-8-4-2-3-7(5-8)13-11(16)9(12)6-10(14)15/h2-5,9H,6,12H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid?
3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 64896435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).