(2S)-3-(4-hydroxyphenyl)-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]formamido}propanamide

• ChemBase ID: 729109
• Molecular Formular: C17H16N6O3
• Molecular Mass: 352.34734
• Monoisotopic Mass: 352.1283884
• SMILES: c1(nnn[nH]1)c1c(C(=O)N[C@H](C(=O)N)Cc2ccc(cc2)O)cccc1
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N)NC(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C17H16N6O3/c18-15(25)14(9-10-5-7-11(24)8-6-10)19-17(26)13-4-2-1-3-12(13)16-20-22-23-21-16/h1-8,14,24H,9H2,(H2,18,25)(H,19,26)(H,20,21,22,23)/t14-/m0/s1
• InChIKey: LKXOZIBLKCYPJB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]formamido}propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]formamido}propanamide
• Synonyms: N-[2-(1H-tetrazol-5-yl)benzoyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1339197
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.26839522
• LogD (pH = 7.4): -0.68515503
• Log P: 0.9206882
• Molar Refractivity: 106.3959 cm^3
• Polarizability: 35.4745 Å^3
• Polar Surface Area: 146.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 0.33
• LOG S: -2.78
• Polar Surface Area: 146.88 Å^2
• Rotatable Bonds: 6