(2S)-6-{[(benzyloxy)carbonyl]amino}-1-methoxy-1-oxohexan-2-aminium chloride

• ChemBase ID: 302161
• Molecular Formular: C15H23ClN2O4
• Molecular Mass: 330.80712
• Monoisotopic Mass: 330.13463491
• SMILES: COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)[NH3+].[Cl-]
• Canonical SMILES: COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)[NH3+].[Cl-]
• InChI: InChI=1S/C15H22N2O4.ClH/c1-20-14(18)13(16)9-5-6-10-17-15(19)21-11-12-7-3-2-4-8-12;/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19);1H/t13-;/m0./s1
• InChIKey: QPNJISLOYQGQTI-ZOWNYOTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-{[(benzyloxy)carbonyl]amino}-1-methoxy-1-oxohexan-2-aminium chloride
• IUPAC Traditional name: (2S)-6-{[(benzyloxy)carbonyl]amino}-1-methoxy-1-oxohexan-2-aminium chloride
• Synonyms: N(epsilon)-Cbz-L-lysine methyl ester hydrochloride; H-Lys(Z)-OMe.HCl; N(epsilon)-Benzyloxycarbonyl-L-lysine methyl ester hydrochloride; N(ε)-苄氧羰基-L-赖氨酸甲酯盐酸盐

Database IDs

• CAS Number: 27894-50-4
• EC Number: 248-715-9
• MDL Number: MFCD00034846
• Beilstein Number: 3578476

CALCULATED PROPERTIES

• Acid pKa: 15.658917
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.27521196
• LogD (pH = 7.4): 1.298071
• Log P: 1.5978929
• Molar Refractivity: 89.5514 cm^3
• Polarizability: 31.050966 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118°C
• Optical Rotation: +14.5 (c=2 in water)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%