(2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid

C26H33NO3 — CID 54108332

IUPAC(2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid
SMILESCc1cc(C)cc(C(=O)N(CCC2CCCCC2)[C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C26H33NO3/c1-19-15-20(2)17-23(16-19)25(28)27(14-13-21-9-5-3-6-10-21)24(26(29)30)18-22-11-7-4-8-12-22/h4,7-8,11-12,15-17,21,24H,3,5-6,9-10,13-14,18H2,1-2H3,(H,29,30)/t24-/m0/s1
InChIKeyNFHZLVGMOJLBEP-DEOSSOPVSA-N
MW407.55 g/mol
LogP5.41
Rot. Bonds8

About (2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid

(2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 54108332) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is (2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid
PubChem CID54108332
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name(2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid
SMILESCc1cc(C)cc(C(=O)N(CCC2CCCCC2)[C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C26H33NO3/c1-19-15-20(2)17-23(16-19)25(28)27(14-13-21-9-5-3-6-10-21)24(26(29)30)18-22-11-7-4-8-12-22/h4,7-8,11-12,15-17,21,24H,3,5-6,9-10,13-14,18H2,1-2H3,(H,29,30)/t24-/m0/s1
InChIKeyNFHZLVGMOJLBEP-DEOSSOPVSA-N
XLogP5.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic 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

(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid
CID 18663513
(2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574328
(2S)-2-amino-N-(2-cyclohexylethyl)-3-phenylpropanamide
CID 61178134
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide
CID 18663405
3-amino-N-(2-cyclohexylethyl)-N-methylbenzamide
CID 115160809
3,5-dimethyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-N-(2-phenylethyl)benzamide
CID 2056963
(2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid
CID 175818563
N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252456
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid
CID 122037642
N-(2-cyclopentylethyl)-N-phenylacetamide
CID 57298515
(2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid
CID 175818830

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid (CID 54108332) is (2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid is Cc1cc(C)cc(C(=O)N(CCC2CCCCC2)[C@@H](Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is NFHZLVGMOJLBEP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H33NO3/c1-19-15-20(2)17-23(16-19)25(28)27(14-13-21-9-5-3-6-10-21)24(26(29)30)18-22-11-7-4-8-12-22/h4,7-8,11-12,15-17,21,24H,3,5-6,9-10,13-14,18H2,1-2H3,(H,29,30)/t24-/m0/s1.
What are the key properties of (2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 407.55 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-cyclohexylethyl-(3,5-dimethylbenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 54108332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).