2,6-diamino-7-(benzyloxy)-7-oxoheptanoic acid

• ChemBase ID: 108344
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: NC(CCCC(N)C(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(C(CCCC(C(=O)O)N)N)OCc1ccccc1
• InChI: InChI=1S/C14H20N2O4/c15-11(13(17)18)7-4-8-12(16)14(19)20-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,15-16H2,(H,17,18)
• InChIKey: JVEUTCWLEJSEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-7-(benzyloxy)-7-oxoheptanoic acid
• IUPAC Traditional name: 2,6-diamino-7-(benzyloxy)-7-oxoheptanoic acid
• Synonyms: EPSILON-CARBOBENZOXY-DL-LYSINE

Database IDs

• PubChem SID: 162106134
• PubChem CID: 259001

CALCULATED PROPERTIES

• Acid pKa: 2.0945888
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2821484
• LogD (pH = 7.4): -1.7118778
• Log P: -1.5181762
• Molar Refractivity: 73.0211 cm^3
• Polarizability: 29.404163 Å^3
• Polar Surface Area: 115.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207020

MP Biomedicals Rare Chemical collection