4-methyl-N-(naphthalen-2-yl)-2-(phenylformamido)pentanamide

• ChemBase ID: 153387
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: CC(C)CC(C(=O)Nc1ccc2ccccc2c1)NC(=O)c1ccccc1
• Canonical SMILES: CC(CC(C(=O)Nc1ccc2c(c1)cccc2)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C23H24N2O2/c1-16(2)14-21(25-22(26)18-9-4-3-5-10-18)23(27)24-20-13-12-17-8-6-7-11-19(17)15-20/h3-13,15-16,21H,14H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: QTJKADZPYFJSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(naphthalen-2-yl)-2-(phenylformamido)pentanamide
• IUPAC Traditional name: 4-methyl-N-(naphthalen-2-yl)-2-(phenylformamido)pentanamide
• Synonyms: N-Benzoyl-DL-leucine β-naphthylamide

Database IDs

• CAS Number: 100938-12-3
• MDL Number: MFCD00021592
• PubChem SID: 162247526
• PubChem CID: 3024355

CALCULATED PROPERTIES

• Acid pKa: 13.198367
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.772198
• LogD (pH = 7.4): 4.7721977
• Log P: 4.7721987
• Molar Refractivity: 109.0127 cm^3
• Polarizability: 42.54808 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

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: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C23H24N2O2