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

• ChemBase ID: 707259
• Molecular Formular: C11H16N2O5
• Molecular Mass: 256.25514
• Monoisotopic Mass: 256.10592162
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC[C@@H](C(=O)O)O
• Canonical SMILES: O[C@H](C(=O)O)CCNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C11H16N2O5/c1-6(2)9-5-7(13-18-9)10(15)12-4-3-8(14)11(16)17/h5-6,8,14H,3-4H2,1-2H3,(H,12,15)(H,16,17)/t8-/m0/s1
• InChIKey: PLLVUEBOHAGBJG-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-4-{[5-(propan-2-yl)-1,2-oxazol-3-yl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-2-hydroxy-4-[(5-isopropyl-1,2-oxazol-3-yl)formamido]butanoic acid
• Synonyms: (2S)-2-hydroxy-4-{[(5-isopropyl-3-isoxazolyl)carbonyl]amino}butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3067951
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.231597
• LogD (pH = 7.4): -3.4798458
• Log P: -0.05518823
• Molar Refractivity: 62.236 cm^3
• Polarizability: 23.316427 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: -0.33
• LOG S: -2.1
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 6