methyl 4-[benzyl(3-hydroxy-2-methylpropyl)carbamoyl]butanoate

• ChemBase ID: 442002
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: N(C(=O)CCCC(=O)OC)(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)CCCC(=O)OC)Cc1ccccc1)C
• InChI: InChI=1S/C17H25NO4/c1-14(13-19)11-18(12-15-7-4-3-5-8-15)16(20)9-6-10-17(21)22-2/h3-5,7-8,14,19H,6,9-13H2,1-2H3
• InChIKey: JKRYNRUMWDFDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[benzyl(3-hydroxy-2-methylpropyl)carbamoyl]butanoate
• IUPAC Traditional name: methyl 4-[benzyl(3-hydroxy-2-methylpropyl)carbamoyl]butanoate
• Synonyms: methyl 5-[benzyl(3-hydroxy-2-methylpropyl)amino]-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.439442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4060434
• LogD (pH = 7.4): 1.4060436
• Log P: 1.4060436
• Molar Refractivity: 84.7094 cm^3
• Polarizability: 33.183052 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.38
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 10