(2S)-2-amino-3-methoxy-N-[3-(2-phenylacetamido)phenyl]propanamide

• ChemBase ID: 392718
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(Nc1cc(NC(=O)Cc2ccccc2)ccc1)[C@@H](N)COC
• Canonical SMILES: COC[C@@H](C(=O)Nc1cccc(c1)NC(=O)Cc1ccccc1)N
• InChI: InChI=1S/C18H21N3O3/c1-24-12-16(19)18(23)21-15-9-5-8-14(11-15)20-17(22)10-13-6-3-2-4-7-13/h2-9,11,16H,10,12,19H2,1H3,(H,20,22)(H,21,23)/t16-/m0/s1
• InChIKey: JDJRCPLSKDTGLO-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-methoxy-N-[3-(2-phenylacetamido)phenyl]propanamide
• IUPAC Traditional name: (2S)-2-amino-3-methoxy-N-[3-(2-phenylacetamido)phenyl]propanamide
• Synonyms: (2S)-2-amino-3-methoxy-N-{3-[(phenylacetyl)amino]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.950293
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5140886
• LogD (pH = 7.4): 1.1240133
• Log P: 1.5238574
• Molar Refractivity: 94.6544 cm^3
• Polarizability: 35.581043 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.57
• LOG S: -2.08
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7