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

• ChemBase ID: 571910
• Molecular Formular: C12H18N2O6S
• Molecular Mass: 318.34612
• Monoisotopic Mass: 318.08855731
• SMILES: c1(noc(c1)C(C)C)C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1noc(c1)C(C)C)CCS(=O)(=O)C
• InChI: InChI=1S/C12H18N2O6S/c1-7(2)10-6-9(14-20-10)11(15)13-8(12(16)17)4-5-21(3,18)19/h6-8H,4-5H2,1-3H3,(H,13,15)(H,16,17)/t8-/m0/s1
• InChIKey: DIEZZENGKAOBJY-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5434499
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.635261
• LogD (pH = 7.4): -4.047345
• Log P: -0.6853937
• Molar Refractivity: 74.4247 cm^3
• Polarizability: 28.767971 Å^3
• Polar Surface Area: 126.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.74
• LOG S: -2.2
• Polar Surface Area: 126.57 Å^2
• Rotatable Bonds: 7