2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid

C13H17NO4 — CID 61243816

IUPAC2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
SMILESCc1ccc(C(=O)NC(CCO)C(=O)O)cc1C
InChIInChI=1S/C13H17NO4/c1-8-3-4-10(7-9(8)2)12(16)14-11(5-6-15)13(17)18/h3-4,7,11,15H,5-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyCTVVBKOMEQYPFG-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.87
Rot. Bonds5

About 2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid

2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid (PubChem CID 61243816) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
PubChem CID61243816
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
SMILESCc1ccc(C(=O)NC(CCO)C(=O)O)cc1C
InChIInChI=1S/C13H17NO4/c1-8-3-4-10(7-9(8)2)12(16)14-11(5-6-15)13(17)18/h3-4,7,11,15H,5-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyCTVVBKOMEQYPFG-UHFFFAOYSA-N
XLogP0.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic 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-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107823350
2-[(3,4-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077142
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114005012
(2S)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114004862
4-hydroxy-2-[(4-hydroxybenzoyl)amino]butanoic acid
CID 61243635
2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 120534617
4-hydroxy-2-[(4-propan-2-ylbenzoyl)amino]butanoic acid
CID 61243460
(2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid
CID 114004847

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid (CID 61243816) is 2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid is Cc1ccc(C(=O)NC(CCO)C(=O)O)cc1C.
What is the InChIKey of 2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid?
The InChIKey is CTVVBKOMEQYPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-3-4-10(7-9(8)2)12(16)14-11(5-6-15)13(17)18/h3-4,7,11,15H,5-6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid?
2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61243816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).