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

• ChemBase ID: 131367
• Molecular Formular: C10H20N2O4
• Molecular Mass: 232.2768
• Monoisotopic Mass: 232.14230713
• SMILES: CC(C)(C)OC(=O)NCCC[C@@H](C(=O)O)N
• Canonical SMILES: N[C@H](C(=O)O)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O4/c1-10(2,3)16-9(15)12-6-4-5-7(11)8(13)14/h7H,4-6,11H2,1-3H3,(H,12,15)(H,13,14)/t7-/m0/s1
• InChIKey: GLZZMUULAVZVTA-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-{[(tert-butoxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-[(tert-butoxycarbonyl)amino]pentanoic acid
• Synonyms: Boc-L-Orn-OH; H-Orn(Boc)-OH

Database IDs

• CAS Number: 13650-49-2
• MDL Number: MFCD00037219
• PubChem SID: 162225645; 24892049
• PubChem CID: 6993436

CALCULATED PROPERTIES

• Acid pKa: 1.7184958
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9255742
• LogD (pH = 7.4): -1.9315349
• Log P: -1.9256502
• Molar Refractivity: 58.0815 cm^3
• Polarizability: 23.16858 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 7
• 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

• Purity: 95+%