(2S)-5-amino-2-{[(benzyloxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 103100
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: NCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C13H18N2O4/c14-8-4-7-11(12(16)17)15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1
• InChIKey: ZYGRWJVRLNJIMR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-amino-2-{[(benzyloxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-5-amino-2-{[(benzyloxy)carbonyl]amino}pentanoic acid
• Synonyms: N-α-CBZ-L-ORNITHINE

Database IDs

• CAS Number: 2640-58-6
• PubChem SID: 162091216
• PubChem CID: 7010490

CALCULATED PROPERTIES

• Acid pKa: 3.6110759
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2597528
• LogD (pH = 7.4): -1.2564571
• Log P: -1.2557732
• Molar Refractivity: 68.8885 cm^3
• Polarizability: 27.191525 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C