4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid

C13H18N2O3S — CID 104908297

IUPAC4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
SMILESCSCC[C@@H](N)C(=O)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C13H18N2O3S/c1-8-7-9(3-4-10(8)13(17)18)15-12(16)11(14)5-6-19-2/h3-4,7,11H,5-6,14H2,1-2H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyFUAILZGGIBGVSQ-LLVKDONJSA-N
MW282.37 g/mol
LogP1.71
Rot. Bonds6

About 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid

4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid (PubChem CID 104908297) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
PubChem CID104908297
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
SMILESCSCC[C@@H](N)C(=O)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C13H18N2O3S/c1-8-7-9(3-4-10(8)13(17)18)15-12(16)11(14)5-6-19-2/h3-4,7,11H,5-6,14H2,1-2H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyFUAILZGGIBGVSQ-LLVKDONJSA-N
XLogP1.71
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic 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)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461
4-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023128
4-[(2-amino-4-methoxybutanoyl)amino]-2-methylbenzoic acid
CID 62476287
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide
CID 61179378
(2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119334441
5-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]pyridine-2-carboxylic acid
CID 104908861
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide
CID 61179063
5-(2-aminopentanoylamino)-2-methylbenzoic acid
CID 63654195
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 119325036

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid (CID 104908297) is 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid is CSCC[C@@H](N)C(=O)Nc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid?
The InChIKey is FUAILZGGIBGVSQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-7-9(3-4-10(8)13(17)18)15-12(16)11(14)5-6-19-2/h3-4,7,11H,5-6,14H2,1-2H3,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid?
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid has a molecular weight of 282.37 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 104908297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).