2-[(3-{[(1S)-1-phenylpropyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 509253
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: C(=O)(N[C@H](c1ccccc1)CC)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: CC[C@@H](c1ccccc1)NC(=O)c1cccc(c1)NCC(=O)O
• InChI: InChI=1S/C18H20N2O3/c1-2-16(13-7-4-3-5-8-13)20-18(23)14-9-6-10-15(11-14)19-12-17(21)22/h3-11,16,19H,2,12H2,1H3,(H,20,23)(H,21,22)/t16-/m0/s1
• InChIKey: WDAPQIIMCNWTHO-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[(1S)-1-phenylpropyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(3-{[(1S)-1-phenylpropyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[3-({[(1S)-1-phenylpropyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2838924
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8593716
• LogD (pH = 7.4): -0.6197806
• Log P: 1.9006628
• Molar Refractivity: 89.8669 cm^3
• Polarizability: 33.61054 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.98
• LOG S: -4.02
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7