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

• ChemBase ID: 55432
• Molecular Formular: C15H23ClN2O4
• Molecular Mass: 330.80712
• Monoisotopic Mass: 330.13463491
• SMILES: N(CCCCC(N)C(=O)OC)C(=O)OCc1ccccc1.Cl
• Canonical SMILES: COC(=O)C(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
• InChIKey: QPNJISLOYQGQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoate hydrochloride
• Synonyms: Methyl N~6~-[(benzyloxy)carbonyl]lysinate hydrochloride

Database IDs

• CAS Number: 145586-17-0
• MDL Number: MFCD00077026
• PubChem SID: 162060195
• PubChem CID: 119741

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false