(2S)-2-[2-(1-ethylpiperidin-4-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 671732
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccc(cc1)O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H26N2O4/c1-2-20-9-7-14(8-10-20)12-17(22)19-16(18(23)24)11-13-3-5-15(21)6-4-13/h3-6,14,16,21H,2,7-12H2,1H3,(H,19,22)(H,23,24)/t16-/m0/s1
• InChIKey: ZMACNGZMQMRRRX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(1-ethylpiperidin-4-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(1-ethylpiperidin-4-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: N-[(1-ethyl-4-piperidinyl)acetyl]-L-tyrosine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5139813
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1090908
• LogD (pH = 7.4): -1.116732
• Log P: -1.1068779
• Molar Refractivity: 91.591 cm^3
• Polarizability: 35.563442 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.44
• LOG S: -2.29
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 7