(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid

C14H19NO3S — CID 61137536

IUPAC(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1SC)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-4-9(2)12(14(17)18)15-13(16)10-7-5-6-8-11(10)19-3/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)/t9-,12-/m0/s1
InChIKeyGMVAFIXGFDTAIW-CABZTGNLSA-N
MW281.38 g/mol
LogP2.64
Rot. Bonds6

About (2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid

(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid (PubChem CID 61137536) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
PubChem CID61137536
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1SC)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-4-9(2)12(14(17)18)15-13(16)10-7-5-6-8-11(10)19-3/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)/t9-,12-/m0/s1
InChIKeyGMVAFIXGFDTAIW-CABZTGNLSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]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

(2S)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]pentanoic acid
CID 57309904
(2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 61172917
3-methyl-2-[(9-oxofluorene-4-carbonyl)amino]pentanoic acid
CID 4907234
(2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 107563529
(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749135
N-[(2R)-1-aminopropan-2-yl]-2-methylsulfanylbenzamide
CID 104873008
2-[(2-aminopyridine-3-carbonyl)amino]-3-methylpentanoic acid
CID 82546724
N-[(1R)-1-(4-methylphenyl)propyl]-2-methylsulfanylbenzamide
CID 28575186
(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid
CID 61174653
N-(1-chloropropan-2-yl)-2-methylsulfanylbenzamide
CID 114299364
(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 114004889
(2R)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 107823547

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid (CID 61137536) is (2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccccc1SC)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid?
The InChIKey is GMVAFIXGFDTAIW-CABZTGNLSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-9(2)12(14(17)18)15-13(16)10-7-5-6-8-11(10)19-3/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid?
(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 61137536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).