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

• ChemBase ID: 153375
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: c1ccc(cc1)COC(=O)NCCCC(C(=O)O)N
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC(C(=O)O)N
• InChI: InChI=1S/C13H18N2O4/c14-11(12(16)17)7-4-8-15-13(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)
• InChIKey: VULSXQYFUHKBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-{[(benzyloxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: 2-amino-5-{[(benzyloxy)carbonyl]amino}pentanoic acid
• Synonyms: Nδ-Cbz-D-ornithine; Z-D-Orn-OH

Database IDs

• CAS Number: 16937-91-0
• MDL Number: MFCD00063115
• PubChem SID: 24892988; 162247514
• PubChem CID: 102969

CALCULATED PROPERTIES

• Acid pKa: 2.0043442
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2549014
• LogD (pH = 7.4): -1.2608074
• Log P: -1.2549899
• 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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C13H18N2O4