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N-Α-Fluorenylmethoxycarbonyl-N-Δ-Tert-Butoxycarbonyl-L-Ornithine
CAS: 109425-55-0 | C25H30N2O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
109425-55-0
Molecular Formula:
C25H30N2O6
Molecular Mass:
454.52 g/mol
Names and Synonyms:
N-Α-Fluorenylmethoxycarbonyl-N-Δ-Tert-Butoxycarbonyl-L-Ornithine
L-Ornithine, N5-[(1,1-dimethylethoxy)carbonyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-
N5-[(1,1-Dimethylethoxy)carbonyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-ornithine
(S)-5-[(tert-Butoxycarbonyl)amino]-2-[[[(9H-fluoren-9-yl)methoxy]carbonyl]amino]pentanoic acid
N-α-Fluorenylmethoxycarbonyl-N-δ-tert-butoxycarbonyl-L-ornithine
Fmoc-L-Orn(Boc)-OH
(2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=NCCC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
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
Key Properties
Melting Point
93-94 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 454.52 g/mol | CAS Common Chemistry |
| 454.52300000000014 g/mol | RDKit | |
| 454.21038667999994 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CCCNC(=O)OC(C)(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=JOOIZTMAHNLNHE-NRFANRHFSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | N-α-Fluorenylmethoxycarbonyl-N-δ-tert-butoxycarbonyl-L-ornithine | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 120.94000000000001 Ų | RDKit |
| LogP | 4.692000000000004 | RDKit |
| Molar Refractivity | 126.16340000000007 | RDKit |
