(3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid

C31H36N2O3 — CID 146423335

IUPAC(3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1ccc(C2CCC(c3ccccc3)CC2)c(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C31H36N2O3/c1-3-22(20-30(34)35)26-15-18-28(25-13-11-24(12-14-25)23-7-5-4-6-8-23)29(19-26)33-31(36)32-27-16-9-21(2)10-17-27/h4-10,15-19,22,24-25H,3,11-14,20H2,1-2H3,(H,34,35)(H2,32,33,36)/t22-,24?,25?/m0/s1
InChIKeyGCFXMHIWSUYXRP-BSSNWTCHSA-N
MW484.64 g/mol
LogP8.05
Rot. Bonds8

About (3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid

(3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid (PubChem CID 146423335) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is (3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid
PubChem CID146423335
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name(3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1ccc(C2CCC(c3ccccc3)CC2)c(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C31H36N2O3/c1-3-22(20-30(34)35)26-15-18-28(25-13-11-24(12-14-25)23-7-5-4-6-8-23)29(19-26)33-31(36)32-27-16-9-21(2)10-17-27/h4-10,15-19,22,24-25H,3,11-14,20H2,1-2H3,(H,34,35)(H2,32,33,36)/t22-,24?,25?/m0/s1
InChIKeyGCFXMHIWSUYXRP-BSSNWTCHSA-N
XLogP8.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid with MolForge

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Related Compounds

(3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146430882
(3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122594361
3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586599
(3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146422177
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid
CID 90458836
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid
CID 122586676
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate
CID 122587519
3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586265
bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
CID 138740826

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid?
The IUPAC name of (3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid (CID 146423335) is (3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid.
What is the SMILES notation for (3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid?
The canonical SMILES for (3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid is CC[C@@H](CC(=O)O)c1ccc(C2CCC(c3ccccc3)CC2)c(NC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of (3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid?
The InChIKey is GCFXMHIWSUYXRP-BSSNWTCHSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-3-22(20-30(34)35)26-15-18-28(25-13-11-24(12-14-25)23-7-5-4-6-8-23)29(19-26)33-31(36)32-27-16-9-21(2)10-17-27/h4-10,15-19,22,24-25H,3,11-14,20H2,1-2H3,(H,34,35)(H2,32,33,36)/t22-,24?,25?/m0/s1.
What are the key properties of (3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid?
(3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid has a molecular weight of 484.64 g/mol, XLogP of 8.05, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid is sourced from PubChem (CID 146423335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).