(2S)-3-phenyl-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}propanoic acid

• ChemBase ID: 649759
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(CCC(CC(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C19H28N2O3/c1-14(2)21-10-8-16(9-11-21)13-18(22)20-17(19(23)24)12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H,20,22)(H,23,24)/t17-/m0/s1
• InChIKey: WDDJMPKOICZUON-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(1-isopropylpiperidin-4-yl)acetamido]-3-phenylpropanoic acid
• Synonyms: N-[(1-isopropyl-4-piperidinyl)acetyl]-L-phenylalanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7598243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39170897
• LogD (pH = 7.4): -0.3894982
• Log P: -0.38706988
• Molar Refractivity: 94.0289 cm^3
• Polarizability: 36.78435 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.53
• LOG S: -3.79
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7