(2S)-2-amino-3-(4-hydroxyphenyl)-N-(naphthalen-2-yl)propanamide

• ChemBase ID: 133960
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: c1ccc2cc(ccc2c1)NC(=O)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: O=C([C@H](Cc1ccc(cc1)O)N)Nc1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H18N2O2/c20-18(11-13-5-9-17(22)10-6-13)19(23)21-16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12,18,22H,11,20H2,(H,21,23)/t18-/m0/s1
• InChIKey: BZBYYTSHGRKCJJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-(naphthalen-2-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-(naphthalen-2-yl)propanamide
• Synonyms: L-Tyrosine β-naphthylamide

Database IDs

• CAS Number: 4357-95-3
• EC Number: 224-432-6
• MDL Number: MFCD00046458
• PubChem SID: 162228237; 24900136
• PubChem CID: 107544

CALCULATED PROPERTIES

• Acid pKa: 9.518186
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7906654
• LogD (pH = 7.4): 2.4808507
• Log P: 3.0379813
• Molar Refractivity: 91.8247 cm^3
• Polarizability: 36.3287 Å^3
• Polar Surface Area: 75.35 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: 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