(2S)-2-({2-[ethyl(phenyl)carbamoyl]ethyl}amino)-3-methylbutanamide

• ChemBase ID: 858953
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: C(=O)(N(c1ccccc1)CC)CCN[C@H](C(=O)N)C(C)C
• Canonical SMILES: CCN(c1ccccc1)C(=O)CCN[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C16H25N3O2/c1-4-19(13-8-6-5-7-9-13)14(20)10-11-18-15(12(2)3)16(17)21/h5-9,12,15,18H,4,10-11H2,1-3H3,(H2,17,21)/t15-/m0/s1
• InChIKey: RMMGZIKQTRFLLG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2-[ethyl(phenyl)carbamoyl]ethyl}amino)-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-({2-[ethyl(phenyl)carbamoyl]ethyl}amino)-3-methylbutanamide
• Synonyms: (2S)-2-({3-[ethyl(phenyl)amino]-3-oxopropyl}amino)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.08421334
• Log P: 1.3045937
• Molar Refractivity: 83.0155 cm^3
• Polarizability: 32.673477 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 16.095137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5585382

供应商提供(Chembridge)

• Log P: 1.81
• LOG S: -2.87
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 2