methyl (2S)-2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoate hydrochloride

• ChemBase ID: 108345
• Molecular Formular: C15H23ClN2O4
• Molecular Mass: 330.80712
• Monoisotopic Mass: 330.13463491
• SMILES: Cl.COC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N.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: methyl (2S)-2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoate hydrochloride
• Synonyms: H-Lys(Z)-OMe hydrochloride; (S)-Methyl 2-amino-6-(((benzyloxy)carbonyl)amino)hexanoate hydrochloride; EPSILON-CARBOBENZOXY-L-LYSINE METHYL ESTER HCl; Nε-Z-L-lysine methyl ester hydrochloride; Nε-苄氧羰基-L-赖氨酸甲酯 盐酸盐; H-Lys(Z)-OMe 盐酸盐

Database IDs

• CAS Number: 27894-50-4
• EC Number: 248-715-9
• MDL Number: MFCD00034846
• Beilstein Number: 3578476
• PubChem SID: 162089292; 24890361
• PubChem CID: 12935371

CALCULATED PROPERTIES

• Acid pKa: 15.658917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27521196
• LogD (pH = 7.4): 1.298071
• Log P: 1.5978929
• Molar Refractivity: 78.2586 cm^3
• Polarizability: 31.10712 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +14.5±0.5°, c = 2% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.5% (HPLC); 95+%
• Linear Formula: C6H5CH2OOCNH(CH2)4CH(NH2)COOCH3 · HCl

DETAILS

MP Biomedicals - 05207021

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 96890

Packaging
5 g in glass bottle