3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid

C16H19NO5 — CID 874638

IUPAC3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C16H19NO5/c1-9-6-7-10(15(19)20)8-13(9)17-14(18)11-4-2-3-5-12(11)16(21)22/h6-8,11-12H,2-5H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t11-,12+/m0/s1
InChIKeyDRZSTBQWYYZQMP-NWDGAFQWSA-N
MW305.33 g/mol
LogP2.52
Rot. Bonds4

About 3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid

3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid (PubChem CID 874638) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid
PubChem CID874638
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C16H19NO5/c1-9-6-7-10(15(19)20)8-13(9)17-14(18)11-4-2-3-5-12(11)16(21)22/h6-8,11-12H,2-5H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t11-,12+/m0/s1
InChIKeyDRZSTBQWYYZQMP-NWDGAFQWSA-N
XLogP2.52
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic 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-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974842
3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid
CID 747110
trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51622080
2-[(2-methyl-5-nitrophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977998
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
cis-(1S,2R)-2-[(3-acetamido-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 136582322
2-[(2,5-difluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 103584586
3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid
CID 106703341
3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
CID 761879
3-[[cyclopentyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61194333
3-[[2-(4-methoxyphenyl)cyclopropanecarbonyl]amino]-4-methylbenzoic acid
CID 84569190
2-[(2-hydroxy-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 22688939

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid (CID 874638) is 3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of 3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid?
The InChIKey is DRZSTBQWYYZQMP-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H19NO5/c1-9-6-7-10(15(19)20)8-13(9)17-14(18)11-4-2-3-5-12(11)16(21)22/h6-8,11-12H,2-5H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t11-,12+/m0/s1.
What are the key properties of 3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid?
3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid has a molecular weight of 305.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 874638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).