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

• ChemBase ID: 38726
• Molecular Formular: C25H30N2O6
• Molecular Mass: 454.5155
• Monoisotopic Mass: 454.21038669
• SMILES: C([C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H30N2O6/c1-25(2,3)33-23(30)26-14-8-13-21(22(28)29)27-24(31)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: JOOIZTMAHNLNHE-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 109425-55-0
• MDL Number: MFCD00065668
• Beilstein Number: 4772025
• PubChem SID: 161002033; 24871150
• PubChem CID: 2756114

CALCULATED PROPERTIES

• Acid pKa: 3.521719
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9901605
• LogD (pH = 7.4): 0.5921602
• 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

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C25H30N2O6

DETAILS

Sigma Aldrich - 47560

Packaging
5 g in glass bottle