2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid

C13H17ClN2O3S — CID 108783530

IUPAC2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(NC(=O)Nc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3S/c1-2-20-7-6-11(12(17)18)16-13(19)15-10-5-3-4-9(14)8-10/h3-5,8,11H,2,6-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJMQGQRKPCUBVIL-UHFFFAOYSA-N
MW316.81 g/mol
LogP3.06
Rot. Bonds7

About 2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid

2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid (PubChem CID 108783530) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid
PubChem CID108783530
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(NC(=O)Nc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3S/c1-2-20-7-6-11(12(17)18)16-13(19)15-10-5-3-4-9(14)8-10/h3-5,8,11H,2,6-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJMQGQRKPCUBVIL-UHFFFAOYSA-N
XLogP3.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic 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-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
2-(3-chloroanilino)-4-ethylsulfanylbutanamide
CID 116504285
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
(2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 107565890
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
(2S)-2-[[3-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 115378421
2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3326622
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177
2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61408535
(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61143282

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid?
The IUPAC name of 2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid (CID 108783530) is 2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid is CCSCCC(NC(=O)Nc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid?
The InChIKey is JMQGQRKPCUBVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-2-20-7-6-11(12(17)18)16-13(19)15-10-5-3-4-9(14)8-10/h3-5,8,11H,2,6-7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid?
2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid has a molecular weight of 316.81 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 108783530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).