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

C13H18N2O4S — CID 104908879

IUPAC2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)[C@H](N)CCSC)c1
InChIInChI=1S/C13H18N2O4S/c1-19-8-3-4-9(13(17)18)11(7-8)15-12(16)10(14)5-6-20-2/h3-4,7,10H,5-6,14H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyWCIGKOKOQKJWSA-SNVBAGLBSA-N
MW298.36 g/mol
LogP1.41
Rot. Bonds7

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

2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid (PubChem CID 104908879) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid
PubChem CID104908879
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)[C@H](N)CCSC)c1
InChIInChI=1S/C13H18N2O4S/c1-19-8-3-4-9(13(17)18)11(7-8)15-12(16)10(14)5-6-20-2/h3-4,7,10H,5-6,14H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyWCIGKOKOQKJWSA-SNVBAGLBSA-N
XLogP1.41
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic 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-[(2-amino-4-methoxybutanoyl)amino]-4-methoxybenzoic acid
CID 115411605
2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid
CID 115411602
(2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide
CID 61178396
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 61162190
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate
CID 104907468
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid
CID 104908326
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104908297
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104907066
(2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119298693
2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid
CID 115411113
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
CID 104907008
(2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 54967553

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid (CID 104908879) is 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC(=O)[C@H](N)CCSC)c1.
What is the InChIKey of 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid?
The InChIKey is WCIGKOKOQKJWSA-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-8-3-4-9(13(17)18)11(7-8)15-12(16)10(14)5-6-20-2/h3-4,7,10H,5-6,14H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid?
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 104908879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).