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

• ChemBase ID: 131497
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: c1ccc(cc1)COC(=O)NCCC[C@@H](C(=O)O)N
• Canonical SMILES: O=C(OCc1ccccc1)NCCC[C@@H](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)/t11-/m0/s1
• InChIKey: VULSXQYFUHKBAN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3304-51-6
• EC Number: 221-980-8
• MDL Number: MFCD00037220
• PubChem SID: 24892895; 162225775
• PubChem CID: 7009570

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

Product Information

• Purity: 95+%