(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(naphthalen-2-yl)butanoic acid

• ChemBase ID: 39333
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: c1ccc2c(c1)cc(cc2)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@H](Cc1ccc2c(c1)cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO4/c1-19(2,3)24-18(23)20-16(12-17(21)22)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-10,16H,11-12H2,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1
• InChIKey: RKULNBHGHIPRGC-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(naphthalen-2-yl)butanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-(naphthalen-2-yl)butanoic acid
• Synonyms: Boc-β-2-Homonal-OH; Boc-4-(2-naphthyl)-L-β-homoalanine; (S)-3-(Boc-amino)-4-(2-naphthyl)butyric acid; Boc-(S)-3-amino-4-(2-naphthyl)-butyric acid; Boc-4-(2-萘基)-L-β-高丙氨酸; (S)-3-(Boc-氨基)-4-(2-萘基)丁酸

Database IDs

• CAS Number: 219297-11-7
• MDL Number: MFCD01076284
• PubChem SID: 161002640; 24889154
• PubChem CID: 2761623

CALCULATED PROPERTIES

• Acid pKa: 4.628445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7186396
• LogD (pH = 7.4): 0.9416198
• Log P: 3.6440127
• Molar Refractivity: 91.0638 cm^3
• Polarizability: 36.810204 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Linear Formula: C10H7CH2CH[NHCO2C(CH3)3]CH2CO2H