3-[3-(4-methylphenyl)-3-phenylpropanamido]propanoic acid

• ChemBase ID: 384179
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: C(CC(=O)NCCC(=O)O)(c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: OC(=O)CCNC(=O)CC(c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C19H21NO3/c1-14-7-9-16(10-8-14)17(15-5-3-2-4-6-15)13-18(21)20-12-11-19(22)23/h2-10,17H,11-13H2,1H3,(H,20,21)(H,22,23)
• InChIKey: QWKQBKYSGJYGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methylphenyl)-3-phenylpropanamido]propanoic acid
• IUPAC Traditional name: 3-[3-(4-methylphenyl)-3-phenylpropanamido]propanoic acid
• Synonyms: 3-{[3-(4-methylphenyl)-3-phenylpropanoyl]amino}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.313054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9092015
• LogD (pH = 7.4): 0.16808571
• Log P: 3.1215367
• Molar Refractivity: 89.1543 cm^3
• Polarizability: 34.450035 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -4.08
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7