(2R)-2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 132033
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: c1ccc(cc1)COC(=O)NCCCC[C@H](C(=O)O)N
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC[C@H](C(=O)O)N
• InChI: InChI=1S/C14H20N2O4/c15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18)/t12-/m1/s1
• InChIKey: CKGCFBNYQJDIGS-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2R)-2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoic acid
• Synonyms: D-Lys(Z)-OH

Database IDs

• CAS Number: 34404-32-5
• MDL Number: MFCD00063120
• PubChem SID: 162226310
• PubChem CID: 1551330

CALCULATED PROPERTIES

• Acid pKa: 1.9827216
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.81052226
• LogD (pH = 7.4): -0.81343323
• Log P: -0.81053084
• Molar Refractivity: 73.4895 cm^3
• Polarizability: 29.024624 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C