(2S,3S)-2-amino-3-methyl-N-(naphthalen-2-yl)pentanamide

• ChemBase ID: 155293
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: CC[C@H](C)[C@@H](C(=O)Nc1ccc2ccccc2c1)N
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)Nc1ccc2c(c1)cccc2)N)C
• InChI: InChI=1S/C16H20N2O/c1-3-11(2)15(17)16(19)18-14-9-8-12-6-4-5-7-13(12)10-14/h4-11,15H,3,17H2,1-2H3,(H,18,19)/t11-,15-/m0/s1
• InChIKey: CEZPKIGJZWWHJT-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-amino-3-methyl-N-(naphthalen-2-yl)pentanamide
• IUPAC Traditional name: (2S,3S)-2-amino-3-methyl-N-(naphthalen-2-yl)pentanamide
• Synonyms: L-Isoleucine β-naphthylamide

Database IDs

• CAS Number: 732-84-3
• MDL Number: MFCD00055912
• PubChem SID: 24896063; 162249431
• PubChem CID: 688499

CALCULATED PROPERTIES

• Acid pKa: 13.22643
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5482817
• LogD (pH = 7.4): 2.1885018
• Log P: 3.1771312
• Molar Refractivity: 78.8214 cm^3
• Polarizability: 31.680582 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 36/37
• 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: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C16H20N2O