2-[3-(4-methylphenyl)-3-phenylpropanamido]acetic acid

• ChemBase ID: 520941
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: C(CC(=O)NCC(=O)O)(c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: OC(=O)CNC(=O)CC(c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C18H19NO3/c1-13-7-9-15(10-8-13)16(14-5-3-2-4-6-14)11-17(20)19-12-18(21)22/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22)
• InChIKey: PBGJPKOCDZWYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methylphenyl)-3-phenylpropanamido]acetic acid
• IUPAC Traditional name: [3-(4-methylphenyl)-3-phenylpropanamido]acetic acid
• Synonyms: {[3-(4-methylphenyl)-3-phenylpropanoyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0369496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4104828
• LogD (pH = 7.4): -0.2529705
• Log P: 2.884524
• Molar Refractivity: 84.4549 cm^3
• Polarizability: 32.608227 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -4.04
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6