3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid

C31H34N2O4 — CID 20742322

IUPAC3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccccc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H34N2O4/c34-29(35)19-20-32-30(36)26-13-11-22(12-14-26)21-28(31(37)33-27-9-5-2-6-10-27)25-17-15-24(16-18-25)23-7-3-1-4-8-23/h2,5-6,9-18,23,28H,1,3-4,7-8,19-21H2,(H,32,36)(H,33,37)(H,34,35)
InChIKeyRSKAIKGEBYSXAD-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.90
Rot. Bonds10

About 3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742322) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
PubChem CID20742322
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccccc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H34N2O4/c34-29(35)19-20-32-30(36)26-13-11-22(12-14-26)21-28(31(37)33-27-9-5-2-6-10-27)25-17-15-24(16-18-25)23-7-3-1-4-8-23/h2,5-6,9-18,23,28H,1,3-4,7-8,19-21H2,(H,32,36)(H,33,37)(H,34,35)
InChIKeyRSKAIKGEBYSXAD-UHFFFAOYSA-N
XLogP5.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[2-(4-cyclohexylphenyl)-3-(4-methylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67489002
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3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742224
3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742280
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
CID 20742261
3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742243
3-[[4-[3-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742356
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742246
4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid
CID 23508825
3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742221
3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid
CID 91074681
3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742322) is 3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid?
The InChIKey is RSKAIKGEBYSXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c34-29(35)19-20-32-30(36)26-13-11-22(12-14-26)21-28(31(37)33-27-9-5-2-6-10-27)25-17-15-24(16-18-25)23-7-3-1-4-8-23/h2,5-6,9-18,23,28H,1,3-4,7-8,19-21H2,(H,32,36)(H,33,37)(H,34,35).
What are the key properties of 3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid?
3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 498.62 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).