2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid

C13H14ClN3O3S — CID 60920200

IUPAC2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESN#Cc1ccc(NC(=O)CSCCC(N)C(=O)O)cc1Cl
InChIInChI=1S/C13H14ClN3O3S/c14-10-5-9(2-1-8(10)6-15)17-12(18)7-21-4-3-11(16)13(19)20/h1-2,5,11H,3-4,7,16H2,(H,17,18)(H,19,20)
InChIKeyVPWMZXKENSZFRV-UHFFFAOYSA-N
MW327.79 g/mol
LogP1.69
Rot. Bonds7

About 2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid

2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 60920200) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID60920200
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESN#Cc1ccc(NC(=O)CSCCC(N)C(=O)O)cc1Cl
InChIInChI=1S/C13H14ClN3O3S/c14-10-5-9(2-1-8(10)6-15)17-12(18)7-21-4-3-11(16)13(19)20/h1-2,5,11H,3-4,7,16H2,(H,17,18)(H,19,20)
InChIKeyVPWMZXKENSZFRV-UHFFFAOYSA-N
XLogP1.69
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid
CID 60919629
2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60919401
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate
CID 60641836
N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 65417290
N-(3-chloro-4-cyanophenyl)-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780784
2-(4-bromophenyl)sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide
CID 16527847
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
(2R)-2-amino-N-(3-chloro-4-cyanophenyl)-2-phenylacetamide
CID 61149344
N-(3-chloro-4-cyanophenyl)-2-(3,4-dichlorophenyl)acetamide
CID 2448530
2-(2-aminoethoxy)-N-(3-chloro-4-cyanophenyl)acetamide
CID 79463983
N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide
CID 144704139
N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)acetamide
CID 54924873

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid (CID 60920200) is 2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid is N#Cc1ccc(NC(=O)CSCCC(N)C(=O)O)cc1Cl.
What is the InChIKey of 2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is VPWMZXKENSZFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c14-10-5-9(2-1-8(10)6-15)17-12(18)7-21-4-3-11(16)13(19)20/h1-2,5,11H,3-4,7,16H2,(H,17,18)(H,19,20).
What are the key properties of 2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 327.79 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60920200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).