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

• ChemBase ID: 142467
• Molecular Formular: C10H20N2O4
• Molecular Mass: 232.2768
• Monoisotopic Mass: 232.14230713
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCN)C(=O)O
• Canonical SMILES: NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O4/c1-10(2,3)16-9(15)12-7(8(13)14)5-4-6-11/h7H,4-6,11H2,1-3H3,(H,12,15)(H,13,14)/t7-/m0/s1
• InChIKey: AMPVNPYPOOQUJF-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-amino-2-{[(tert-butoxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-5-amino-2-[(tert-butoxycarbonyl)amino]pentanoic acid
• Synonyms: Nα-tert-Butoxycarbonyl-L-ornithine; Nα-Boc-L-ornithine; N2-Boc-L-ornithine; Boc-Orn-OH; Nα-Boc-L-鸟氨酸; Nα-叔丁氧羰基-L-鸟氨酸; N2-Boc-L-鸟氨酸

Database IDs

• CAS Number: 21887-64-9
• Beilstein Number: 4313353
• PubChem SID: 162236696
• PubChem CID: 7018784

CALCULATED PROPERTIES

• Acid pKa: 3.8350544
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9333198
• LogD (pH = 7.4): -1.9269828
• Log P: -1.9263586
• 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

Physical Property

• Optical Rotation: [α]/D +24.0±2.0°, c = 1 in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Purity: ≥98% (TLC)
• Compostion: carbon, 51.0-52.4%; nitrogen, 11.8-12.3%
• Empirical Formula (Hill Notation): C10H20N2O4

DETAILS

Sigma Aldrich - 726230

Packaging
1 g in glass bottle