3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid

C20H22N2O4 — CID 40917495

IUPAC3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid
SMILESCc1ccccc1C(=O)N[C@@H](C(=O)Nc1cccc(C(=O)O)c1)C(C)C
InChIInChI=1S/C20H22N2O4/c1-12(2)17(22-18(23)16-10-5-4-7-13(16)3)19(24)21-15-9-6-8-14(11-15)20(25)26/h4-12,17H,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t17-/m1/s1
InChIKeyUSPUVIZZEFMMMA-QGZVFWFLSA-N
MW354.41 g/mol
LogP3.09
Rot. Bonds6

About 3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid

3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid (PubChem CID 40917495) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid
PubChem CID40917495
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid
SMILESCc1ccccc1C(=O)N[C@@H](C(=O)Nc1cccc(C(=O)O)c1)C(C)C
InChIInChI=1S/C20H22N2O4/c1-12(2)17(22-18(23)16-10-5-4-7-13(16)3)19(24)21-15-9-6-8-14(11-15)20(25)26/h4-12,17H,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t17-/m1/s1
InChIKeyUSPUVIZZEFMMMA-QGZVFWFLSA-N
XLogP3.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic 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

N-[1-(3-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51149888
N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46421831
2-methyl-N-[(2S)-3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 9138694
2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide
CID 30157647
2-methyl-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51149358
2-methyl-N-[3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide
CID 51213638
2-methyl-N-[3-methyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]benzamide
CID 78774636
N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 9369295
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 2582323
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51147223
2-methyl-N-[3-methyl-1-oxo-1-(4-propan-2-yloxyanilino)butan-2-yl]benzamide
CID 55748966
2-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 17197346

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid?
The IUPAC name of 3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid (CID 40917495) is 3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid is Cc1ccccc1C(=O)N[C@@H](C(=O)Nc1cccc(C(=O)O)c1)C(C)C.
What is the InChIKey of 3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid?
The InChIKey is USPUVIZZEFMMMA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12(2)17(22-18(23)16-10-5-4-7-13(16)3)19(24)21-15-9-6-8-14(11-15)20(25)26/h4-12,17H,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t17-/m1/s1.
What are the key properties of 3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid?
3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid is sourced from PubChem (CID 40917495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).