3-[3-(2-methylpropyl)-1,2-oxazole-5-amido]pyrrolidine-3-carboxylic acid

• ChemBase ID: 427126
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: c1(C(=O)NC2(C(=O)O)CCNC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC1(CNCC1)C(=O)O)C
• InChI: InChI=1S/C13H19N3O4/c1-8(2)5-9-6-10(20-16-9)11(17)15-13(12(18)19)3-4-14-7-13/h6,8,14H,3-5,7H2,1-2H3,(H,15,17)(H,18,19)
• InChIKey: ZQJRXYMIKPIPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylpropyl)-1,2-oxazole-5-amido]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-[3-(2-methylpropyl)-1,2-oxazole-5-amido]pyrrolidine-3-carboxylic acid
• Synonyms: 3-{[(3-isobutyl-5-isoxazolyl)carbonyl]amino}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5876536
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.286395
• LogD (pH = 7.4): -2.286455
• Log P: -2.286107
• Molar Refractivity: 71.136 cm^3
• Polarizability: 27.084879 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.09
• LOG S: -2.64
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 5