(2S)-2-amino-N-(naphthalen-2-yl)-3-phenylpropanamide

• ChemBase ID: 131468
• Molecular Formular: C19H18N2O
• Molecular Mass: 290.35902
• Monoisotopic Mass: 290.14191321
• SMILES: c1ccc(cc1)C[C@@H](C(=O)Nc1ccc2ccccc2c1)N
• Canonical SMILES: N[C@H](C(=O)Nc1ccc2c(c1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C19H18N2O/c20-18(12-14-6-2-1-3-7-14)19(22)21-17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18H,12,20H2,(H,21,22)/t18-/m0/s1
• InChIKey: QUOLUWPVABJBKU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-(naphthalen-2-yl)-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-amino-N-(naphthalen-2-yl)-3-phenylpropanamide
• Synonyms: L-Phenylalanine β-naphthylamide

Database IDs

• CAS Number: 740-57-8
• EC Number: 212-009-9
• MDL Number: MFCD00046457
• PubChem SID: 24898449; 162225746
• PubChem CID: 102477

CALCULATED PROPERTIES

• Acid pKa: 13.223881
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1127523
• LogD (pH = 7.4): 2.8068187
• Log P: 3.5013938
• Molar Refractivity: 89.8438 cm^3
• Polarizability: 35.78287 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: 20/21/22-40
• Safety Statements: 22-36