methyl (2S)-2-{2-[(3,5-dimethylphenyl)carbamoyl]acetamido}-4-methylpentanoate

• ChemBase ID: 314984
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C)C)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CC(=O)Nc1cc(C)cc(c1)C)CC(C)C
• InChI: InChI=1S/C18H26N2O4/c1-11(2)6-15(18(23)24-5)20-17(22)10-16(21)19-14-8-12(3)7-13(4)9-14/h7-9,11,15H,6,10H2,1-5H3,(H,19,21)(H,20,22)/t15-/m0/s1
• InChIKey: HSPNWKTUIXSLOU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{2-[(3,5-dimethylphenyl)carbamoyl]acetamido}-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-{2-[(3,5-dimethylphenyl)carbamoyl]acetamido}-4-methylpentanoate
• Synonyms: methyl (2S)-2-({3-[(3,5-dimethylphenyl)amino]-3-oxopropanoyl}amino)-4-methylpentanoate

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.410976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9935126
• LogD (pH = 7.4): 2.9935088
• Log P: 2.9935126
• Molar Refractivity: 93.0876 cm^3
• Polarizability: 35.462135 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.48
• LOG S: -4.62
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8