3-[3-(cyclopentylcarbamoyl)-N-(1-phenylethyl)propanamido]propanoic acid

• ChemBase ID: 769446
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N(C(=O)CCC(=O)NC1CCCC1)(CCC(=O)O)C(c1ccccc1)C
• Canonical SMILES: CC(N(C(=O)CCC(=O)NC1CCCC1)CCC(=O)O)c1ccccc1
• InChI: InChI=1S/C20H28N2O4/c1-15(16-7-3-2-4-8-16)22(14-13-20(25)26)19(24)12-11-18(23)21-17-9-5-6-10-17/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H,21,23)(H,25,26)
• InChIKey: OKLWFZAWZWVBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(cyclopentylcarbamoyl)-N-(1-phenylethyl)propanamido]propanoic acid
• IUPAC Traditional name: 3-[3-(cyclopentylcarbamoyl)-N-(1-phenylethyl)propanamido]propanoic acid
• Synonyms: 3-[[4-(cyclopentylamino)-4-oxobutanoyl](1-phenylethyl)amino]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.350258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69174695
• LogD (pH = 7.4): -1.0564352
• Log P: 1.8694061
• Molar Refractivity: 98.1001 cm^3
• Polarizability: 38.324368 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -4.07
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 9