(4S)-4-acetamido-5-[(3S)-3-ethylmorpholin-4-yl]-5-oxopentanamide

• ChemBase ID: 682123
• Molecular Formular: C13H23N3O4
• Molecular Mass: 285.33942
• Monoisotopic Mass: 285.16885623
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCC(=O)N)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)[C@@H](NC(=O)C)CCC(=O)N
• InChI: InChI=1S/C13H23N3O4/c1-3-10-8-20-7-6-16(10)13(19)11(15-9(2)17)4-5-12(14)18/h10-11H,3-8H2,1-2H3,(H2,14,18)(H,15,17)/t10-,11-/m0/s1
• InChIKey: QMDQJUZWNFRPHX-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-acetamido-5-[(3S)-3-ethylmorpholin-4-yl]-5-oxopentanamide
• IUPAC Traditional name: (4S)-4-acetamido-5-[(3S)-3-ethylmorpholin-4-yl]-5-oxopentanamide
• Synonyms: (4S)-4-(acetylamino)-5-[(3S)-3-ethylmorpholin-4-yl]-5-oxopentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8149395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5589516
• LogD (pH = 7.4): -1.558953
• Log P: -1.5589515
• Molar Refractivity: 72.1866 cm^3
• Polarizability: 28.361193 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.62
• LOG S: -2.06
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6