(2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid

C13H18N2O3S — CID 107565890

IUPAC(2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1cccc(SC)c1)C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-3-5-11(12(16)17)15-13(18)14-9-6-4-7-10(8-9)19-2/h4,6-8,11H,3,5H2,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
InChIKeySFCZCJASRPYCOD-NSHDSACASA-N
MW282.37 g/mol
LogP2.78
Rot. Bonds6

About (2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid

(2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid (PubChem CID 107565890) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is (2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
PubChem CID107565890
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name(2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1cccc(SC)c1)C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-3-5-11(12(16)17)15-13(18)14-9-6-4-7-10(8-9)19-2/h4,6-8,11H,3,5H2,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
InChIKeySFCZCJASRPYCOD-NSHDSACASA-N
XLogP2.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic 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

1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea
CID 51928205
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
1-butan-2-yl-3-(3-methylsulfanylphenyl)urea
CID 17087558
(2R)-2-[(3-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 107565988
(2S)-3-methyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61181842
(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 104965710
2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 104686088
1-(2-hydroxy-1-phenylethyl)-3-(3-methylsulfanylphenyl)urea
CID 72688100
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
(2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid (CID 107565890) is (2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)Nc1cccc(SC)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid?
The InChIKey is SFCZCJASRPYCOD-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-5-11(12(16)17)15-13(18)14-9-6-4-7-10(8-9)19-2/h4,6-8,11H,3,5H2,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid?
(2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid has a molecular weight of 282.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107565890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).