(2S)-3-(4-hydroxyphenyl)-2-{[5-(propan-2-yl)-1,2-oxazol-3-yl]formamido}propanoic acid

• ChemBase ID: 540748
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: c1(noc(c1)C(C)C)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C16H18N2O5/c1-9(2)14-8-12(18-23-14)15(20)17-13(16(21)22)7-10-3-5-11(19)6-4-10/h3-6,8-9,13,19H,7H2,1-2H3,(H,17,20)(H,21,22)/t13-/m0/s1
• InChIKey: OLUCZNVHGUQHML-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-{[5-(propan-2-yl)-1,2-oxazol-3-yl]formamido}propanoic acid
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[(5-isopropyl-1,2-oxazol-3-yl)formamido]propanoic acid
• Synonyms: N-[(5-isopropyl-3-isoxazolyl)carbonyl]-L-tyrosine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8042068
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5863476
• LogD (pH = 7.4): -0.9793049
• Log P: 2.284523
• Molar Refractivity: 82.4268 cm^3
• Polarizability: 30.938444 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.81
• LOG S: -1.63
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 6