4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid

C17H23N3O4 — CID 120522342

IUPAC4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)[C@@H]1CCCN1C(=O)NC(C)C
InChIInChI=1S/C17H23N3O4/c1-10(2)18-17(24)20-8-4-5-14(20)15(21)19-13-9-12(16(22)23)7-6-11(13)3/h6-7,9-10,14H,4-5,8H2,1-3H3,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyQCRBDSCWHAHVOF-AWEZNQCLSA-N
MW333.39 g/mol
LogP2.21
Rot. Bonds4

About 4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid

4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 120522342) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID120522342
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)[C@@H]1CCCN1C(=O)NC(C)C
InChIInChI=1S/C17H23N3O4/c1-10(2)18-17(24)20-8-4-5-14(20)15(21)19-13-9-12(16(22)23)7-6-11(13)3/h6-7,9-10,14H,4-5,8H2,1-3H3,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyQCRBDSCWHAHVOF-AWEZNQCLSA-N
XLogP2.21
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]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

1-N-[5-(dimethylcarbamoyl)-2-methylphenyl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-1,2-dicarboxamide
CID 56555093
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 112833762
3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid
CID 874638
1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61192230
N-butan-2-yl-2-(3,4-dimethylbenzoyl)pyrrolidine-1-carboxamide
CID 110607668
3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid
CID 129414607
1-N-(3-acetylphenyl)-2-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 651368
3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid
CID 747110
2-N-tert-butyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3230177
1-N-(3-methylphenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 3230204
(2R)-1-N-(3-methylphenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 1442922
(2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62105065

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid (CID 120522342) is 4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)[C@@H]1CCCN1C(=O)NC(C)C.
What is the InChIKey of 4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is QCRBDSCWHAHVOF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-10(2)18-17(24)20-8-4-5-14(20)15(21)19-13-9-12(16(22)23)7-6-11(13)3/h6-7,9-10,14H,4-5,8H2,1-3H3,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1.
What are the key properties of 4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 333.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 120522342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).