2-({2-[(2-phenylethyl)(propyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase ID: 735696
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(CCc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccccc1NCC(=O)O)CCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-2-13-22(14-12-16-8-4-3-5-9-16)20(25)17-10-6-7-11-18(17)21-15-19(23)24/h3-11,21H,2,12-15H2,1H3,(H,23,24)
• InChIKey: GSOBFQUPLAXAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(2-phenylethyl)(propyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({2-[(2-phenylethyl)(propyl)carbamoyl]phenyl}amino)acetic acid
• Synonyms: [(2-{[(2-phenylethyl)(propyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0194845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.272827
• LogD (pH = 7.4): 0.6171657
• Log P: 3.7644644
• Molar Refractivity: 99.8484 cm^3
• Polarizability: 37.294483 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.28
• LOG S: -4.48
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 9