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

• ChemBase ID: 773251
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccc(cc1)O)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C18H26N2O4/c1-12(2)20-9-7-14(8-10-20)17(22)19-16(18(23)24)11-13-3-5-15(21)6-4-13/h3-6,12,14,16,21H,7-11H2,1-2H3,(H,19,22)(H,23,24)/t16-/m0/s1
• InChIKey: LGGSVQIGEOBOBX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4238968
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.88083273
• LogD (pH = 7.4): -0.88425034
• Log P: -0.8789532
• Molar Refractivity: 91.4347 cm^3
• Polarizability: 35.563442 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.52
• LOG S: -2.36
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6