3-methoxy-2-[(5-propyl-1,2-oxazol-3-yl)formamido]propanoic acid

• ChemBase ID: 498514
• Molecular Formular: C11H16N2O5
• Molecular Mass: 256.25514
• Monoisotopic Mass: 256.10592162
• SMILES: c1(noc(c1)CCC)C(=O)NC(C(=O)O)COC
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(C(=O)O)COC
• InChI: InChI=1S/C11H16N2O5/c1-3-4-7-5-8(13-18-7)10(14)12-9(6-17-2)11(15)16/h5,9H,3-4,6H2,1-2H3,(H,12,14)(H,15,16)
• InChIKey: UPGRHQYEMHXYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-[(5-propyl-1,2-oxazol-3-yl)formamido]propanoic acid
• IUPAC Traditional name: 3-methoxy-2-[(5-propyl-1,2-oxazol-3-yl)formamido]propanoic acid
• Synonyms: O-methyl-N-[(5-propyl-3-isoxazolyl)carbonyl]serine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.517447
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.367323
• LogD (pH = 7.4): -2.7625303
• Log P: 0.60757434
• Molar Refractivity: 62.2512 cm^3
• Polarizability: 23.383053 Å^3
• Polar Surface Area: 101.66 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: 0.37
• LOG S: -1.39
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 7