(2S)-2-[3-(1,2-oxazinan-2-yl)propanamido]-3-phenylpropanoic acid

• ChemBase ID: 728811
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: [C@H](C(=O)O)(NC(=O)CCN1OCCCC1)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCN1CCCCO1
• InChI: InChI=1S/C16H22N2O4/c19-15(8-10-18-9-4-5-11-22-18)17-14(16(20)21)12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,17,19)(H,20,21)/t14-/m0/s1
• InChIKey: GRAQGOBKIGUUDK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(1,2-oxazinan-2-yl)propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[3-(1,2-oxazinan-2-yl)propanamido]-3-phenylpropanoic acid
• Synonyms: (2S)-2-{[3-(1,2-oxazinan-2-yl)propanoyl]amino}-3-phenylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9873796
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5182018
• LogD (pH = 7.4): -2.145098
• Log P: 0.8166801
• Molar Refractivity: 81.1817 cm^3
• Polarizability: 31.978422 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -3.39
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7