3-(furan-2-yl)-2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}propanoic acid

• ChemBase ID: 676309
• Molecular Formular: C15H18N2O5
• Molecular Mass: 306.31382
• Monoisotopic Mass: 306.12157169
• SMILES: c1(C(=O)NC(C(=O)O)Cc2occc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(C(=O)O)Cc1ccco1)C
• InChI: InChI=1S/C15H18N2O5/c1-9(2)6-10-7-13(22-17-10)14(18)16-12(15(19)20)8-11-4-3-5-21-11/h3-5,7,9,12H,6,8H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: DYYNLXKYVCMYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}propanoic acid
• IUPAC Traditional name: 3-(furan-2-yl)-2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}propanoic acid
• Synonyms: 3-(2-furyl)-N-[(3-isobutyl-5-isoxazolyl)carbonyl]alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2192566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8291881
• LogD (pH = 7.4): -2.0118368
• Log P: 1.4302216
• Molar Refractivity: 77.4194 cm^3
• Polarizability: 29.083347 Å^3
• Polar Surface Area: 105.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.03
• LOG S: -2.31
• Polar Surface Area: 105.57 Å^2
• Rotatable Bonds: 7