(2S)-2-{[(tert-butoxy)carbonyl]amino}-5-{[(prop-2-en-1-yloxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 152060
• Molecular Formular: C14H24N2O6
• Molecular Mass: 316.35016
• Monoisotopic Mass: 316.1634365
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCC=C)C(=O)O
• Canonical SMILES: C=CCOC(=O)NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H24N2O6/c1-5-9-21-12(19)15-8-6-7-10(11(17)18)16-13(20)22-14(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,15,19)(H,16,20)(H,17,18)/t10-/m0/s1
• InChIKey: OSIUYHBPBBOKMJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-5-{[(prop-2-en-1-yloxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-5-{[(prop-2-en-1-yloxy)carbonyl]amino}pentanoic acid
• Synonyms: Nα-Boc-Nδ-Alloc-L-ornithine; Nδ-Alloc-Nα-Boc-L-ornithine; Boc-Orn(Alloc)-OH; Nα-Boc-Nδ-Alloc-L-鸟氨酸; Nδ-烯丙氧羰基-Nα-叔丁氧羰基-L-鸟氨酸

Database IDs

• CAS Number: 171820-74-9
• MDL Number: MFCD00800349
• PubChem SID: 162246205; 24890277
• PubChem CID: 2755961

CALCULATED PROPERTIES

• Acid pKa: 3.8016956
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.19425376
• LogD (pH = 7.4): -1.755299
• Log P: 1.5063043
• Molar Refractivity: 78.3116 cm^3
• Polarizability: 30.731756 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 11
• 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: ≥97.0%
• Empirical Formula (Hill Notation): C14H24N2O6

DETAILS

Sigma Aldrich - 96253

Packaging
10 g in poly bottle