(2S)-2-amino-N-(4-methoxynaphthalen-2-yl)-4-methylpentanamide

• ChemBase ID: 130930
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: CC(C)C[C@@H](C(=O)Nc1cc2ccccc2c(c1)OC)N
• Canonical SMILES: COc1cc(NC(=O)[C@H](CC(C)C)N)cc2c1cccc2
• InChI: InChI=1S/C17H22N2O2/c1-11(2)8-15(18)17(20)19-13-9-12-6-4-5-7-14(12)16(10-13)21-3/h4-7,9-11,15H,8,18H2,1-3H3,(H,19,20)/t15-/m0/s1
• InChIKey: MVVPAYGKZXZGRC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-(4-methoxynaphthalen-2-yl)-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-amino-N-(4-methoxynaphthalen-2-yl)-4-methylpentanamide
• Synonyms: L-Leucine 4-methoxy-β-naphthylamide

Database IDs

• CAS Number: 23576-37-6
• PubChem SID: 162225208
• PubChem CID: 688509

CALCULATED PROPERTIES

• Acid pKa: 12.900662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3589241
• LogD (pH = 7.4): 2.0182133
• Log P: 2.9415061
• Molar Refractivity: 85.3616 cm^3
• Polarizability: 34.159832 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• 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