(2S)-2-{[(tert-butoxy)carbonyl]amino}-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 152826
• Molecular Formular: C25H30N2O6
• Molecular Mass: 454.5155
• Monoisotopic Mass: 454.21038669
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H30N2O6/c1-25(2,3)33-24(31)27-21(22(28)29)13-8-14-26-23(30)32-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-21H,8,13-15H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t21-/m0/s1
• InChIKey: YEBWACZYMHWWEK-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• Synonyms: Nα-Boc-Nδ-Fmoc-L-ornithine; Nδ-Fmoc-Nα-Boc-L-ornithine; Boc-Orn(Fmoc)-OH; Nα-叔丁氧羰基-Nδ-芴甲氧羰基-L-鸟氨酸; Nδ-Fmoc-Nα-Boc-L-鸟氨酸

Database IDs

• CAS Number: 150828-96-9
• MDL Number: MFCD00080279
• Beilstein Number: 8091167
• PubChem SID: 24849526; 162246969
• PubChem CID: 16211325

CALCULATED PROPERTIES

• Acid pKa: 3.7663376
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2262318
• LogD (pH = 7.4): 0.68342644
• Log P: 3.9609451
• Molar Refractivity: 122.1613 cm^3
• Polarizability: 48.794235 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C25H30N2O6

DETAILS

Sigma Aldrich - 15539

Packaging
2.5 g in poly bottle