(2S)-2-amino-3-methyl-N-(naphthalen-2-yl)butanamide

• ChemBase ID: 105049
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: CC(C)[C@H](N)C(=O)Nc1ccc2ccccc2c1
• Canonical SMILES: CC([C@@H](C(=O)Nc1ccc2c(c1)cccc2)N)C
• InChI: InChI=1S/C15H18N2O/c1-10(2)14(16)15(18)17-13-8-7-11-5-3-4-6-12(11)9-13/h3-10,14H,16H2,1-2H3,(H,17,18)/t14-/m0/s1
• InChIKey: OBGGZBHESVNMSA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-methyl-N-(naphthalen-2-yl)butanamide
• IUPAC Traditional name: (2S)-2-amino-3-methyl-N-(naphthalen-2-yl)butanamide
• Synonyms: L-Valine β-naphthylamide; L-VALINE β-NAPHTHYLAMIDE

Database IDs

• CAS Number: 729-24-8
• MDL Number: MFCD00046455
• PubChem SID: 24900758; 162093597
• PubChem CID: 671223

CALCULATED PROPERTIES

• Acid pKa: 13.226812
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.09898727
• LogD (pH = 7.4): 1.7369492
• Log P: 2.7325625
• Molar Refractivity: 74.2204 cm^3
• Polarizability: 29.833557 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• 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

DETAILS

MP Biomedicals - 02158274

Crystalline