benzyl N-[(1S)-3-methyl-1-[(naphthalen-2-yl)carbamoyl]butyl]carbamate

• ChemBase ID: 133579
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: CC(C)C[C@@H](C(=O)Nc1ccc2ccccc2c1)NC(=O)OCc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)Nc1ccc2c(c1)cccc2)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C24H26N2O3/c1-17(2)14-22(26-24(28)29-16-18-8-4-3-5-9-18)23(27)25-21-13-12-19-10-6-7-11-20(19)15-21/h3-13,15,17,22H,14,16H2,1-2H3,(H,25,27)(H,26,28)/t22-/m0/s1
• InChIKey: YHLNWQGRZLOYJV-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-3-methyl-1-[(naphthalen-2-yl)carbamoyl]butyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-3-methyl-1-[(naphthalen-2-yl)carbamoyl]butyl]carbamate
• Synonyms: Z-Leu β-naphthylamide

Database IDs

• CAS Number: 20998-86-1
• MDL Number: MFCD00056605
• PubChem SID: 162227856; 24892940
• PubChem CID: 16219157

CALCULATED PROPERTIES

• Acid pKa: 13.087327
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.2617884
• LogD (pH = 7.4): 5.2617874
• Log P: 5.2617884
• Molar Refractivity: 114.5784 cm^3
• Polarizability: 45.27571 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C