(2S)-3-(4-hydroxyphenyl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]formamido}propanoic acid

• ChemBase ID: 838102
• Molecular Formular: C18H24N2O6
• Molecular Mass: 364.39296
• Monoisotopic Mass: 364.1634365
• SMILES: N1(C(=O)COC)CCC(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H24N2O6/c1-26-11-16(22)20-8-6-13(7-9-20)17(23)19-15(18(24)25)10-12-2-4-14(21)5-3-12/h2-5,13,15,21H,6-11H2,1H3,(H,19,23)(H,24,25)/t15-/m0/s1
• InChIKey: ORIAIJDLOWOWGJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]formamido}propanoic acid
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]formamido}propanoic acid
• Synonyms: N-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-L-tyrosine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6382031
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7262434
• LogD (pH = 7.4): -3.2004101
• Log P: 0.13229495
• Molar Refractivity: 92.9919 cm^3
• Polarizability: 36.02804 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.12
• LOG S: -2.48
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 7