2-amino-4-methyl-N-{[(naphthalen-2-yl)carbamoyl]methyl}pentanamide

• ChemBase ID: 134175
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: CC(C)CC(C(=O)NCC(=O)Nc1ccc2ccccc2c1)N
• Canonical SMILES: CC(CC(C(=O)NCC(=O)Nc1ccc2c(c1)cccc2)N)C
• InChI: InChI=1S/C18H23N3O2/c1-12(2)9-16(19)18(23)20-11-17(22)21-15-8-7-13-5-3-4-6-14(13)10-15/h3-8,10,12,16H,9,11,19H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: REBHTGLALGGOMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-N-{[(naphthalen-2-yl)carbamoyl]methyl}pentanamide
• IUPAC Traditional name: 2-amino-4-methyl-N-{[(naphthalen-2-yl)carbamoyl]methyl}pentanamide
• Synonyms: Leu-Gly β-naphthylamide

Database IDs

• CAS Number: 100930-00-5
• MDL Number: MFCD00056604
• PubChem SID: 24896434; 162228452
• PubChem CID: 4328731

CALCULATED PROPERTIES

• Acid pKa: 12.86751
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.49388763
• LogD (pH = 7.4): 1.1902164
• Log P: 1.9938942
• Molar Refractivity: 91.7019 cm^3
• Polarizability: 36.512524 Å^3
• Polar Surface Area: 84.22 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: 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