(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid

C13H17NO5 — CID 61174647

IUPAC(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C13H17NO5/c1-3-7(2)11(13(18)19)14-12(17)9-5-4-8(15)6-10(9)16/h4-7,11,15-16H,3H2,1-2H3,(H,14,17)(H,18,19)/t7?,11-/m0/s1
InChIKeyAVMJALQEFFBKRC-QRIDDKLISA-N
MW267.28 g/mol
LogP1.33
Rot. Bonds5

About (2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid

(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid (PubChem CID 61174647) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
PubChem CID61174647
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C13H17NO5/c1-3-7(2)11(13(18)19)14-12(17)9-5-4-8(15)6-10(9)16/h4-7,11,15-16H,3H2,1-2H3,(H,14,17)(H,18,19)/t7?,11-/m0/s1
InChIKeyAVMJALQEFFBKRC-QRIDDKLISA-N
XLogP1.33
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic 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

(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid
CID 30117592
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid
CID 113281512
(2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid
CID 61174665
2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107702327
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749135
(2S)-2-[(4-bromo-2-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61172061
2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63303631
(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
CID 63050156
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 93054963
2,4-dihydroxy-N-(2-methylbutyl)benzamide
CID 107722914

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid (CID 61174647) is (2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)c1ccc(O)cc1O)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is AVMJALQEFFBKRC-QRIDDKLISA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-7(2)11(13(18)19)14-12(17)9-5-4-8(15)6-10(9)16/h4-7,11,15-16H,3H2,1-2H3,(H,14,17)(H,18,19)/t7?,11-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid?
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.33, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 61174647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).