(2S)-2-({[4-(carbamoylmethoxy)phenyl]methyl}amino)propanamide

• ChemBase ID: 424668
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: C(=O)([C@@H](NCc1ccc(OCC(=O)N)cc1)C)N
• Canonical SMILES: NC(=O)COc1ccc(cc1)CN[C@H](C(=O)N)C
• InChI: InChI=1S/C12H17N3O3/c1-8(12(14)17)15-6-9-2-4-10(5-3-9)18-7-11(13)16/h2-5,8,15H,6-7H2,1H3,(H2,13,16)(H2,14,17)/t8-/m0/s1
• InChIKey: AQUVZVAHBLQGPL-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[4-(carbamoylmethoxy)phenyl]methyl}amino)propanamide
• IUPAC Traditional name: (2S)-2-({[4-(carbamoylmethoxy)phenyl]methyl}amino)propanamide
• Synonyms: N~2~-[4-(2-amino-2-oxoethoxy)benzyl]-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.289454
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3206394
• LogD (pH = 7.4): -1.5933615
• Log P: -0.715231
• Molar Refractivity: 66.0767 cm^3
• Polarizability: 26.017416 Å^3
• Polar Surface Area: 107.44 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: -0.93
• LOG S: -1.55
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 7