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N2-[(1,1-Dimethylethoxy)Carbonyl]-N5-[Imino(Nitroamino)Methyl]-L-Ornithine
CAS: 2188-18-3 | C11H21N5O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2188-18-3
Molecular Formula:
C11H21N5O6
Molecular Mass:
319.32 g/mol
Names and Synonyms:
N2-[(1,1-Dimethylethoxy)Carbonyl]-N5-[Imino(Nitroamino)Methyl]-L-Ornithine
L-Ornithine, N2-[(1,1-dimethylethoxy)carbonyl]-N5-[imino(nitroamino)methyl]-
Ornithine, N2-carboxy-N5-(nitroamidino)-, N2-tert-butyl ester, L-
Ornithine, N2-carboxy-N5-(nitroamidino)-, N-tert-butyl ester
N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[imino(nitroamino)methyl]-L-ornithine
Nα-tert-Butoxycarbonyl-NG-nitro-L-arginine
N2-tert-Butyloxycarbonyl-Nω-nitro-L-arginine
N2-tert-Butoxycarbonyl-NG-nitroarginine
Nα-tert-Butoxycarbonyl-NG-nitroarginine
(2S)-2-[[(tert-Butoxy)carbonyl]amino]-5-(N′-nitrocarbamimidamido)pentanoic acid
(2S)-5-[Amino(nitramido)methylidene]azaniumyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
(2S)-2-(tert-Butoxycarbonylamino)-5-[(N-nitrocarbamimidoyl)amino]pentanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C11H21N5O6/c1-11(2,3)22-10(19)14-7(8(17)18)5-4-6-13-9(12)15-16(20)21/h7H,4-6H2,1-3H3,(H,14,19)(H,17,18)(H3,12,13,15)/t7-/m0/s1
Key Properties
Melting Point
111-113 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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 | 319.32 g/mol | CAS Common Chemistry |
| 319.3180000000001 g/mol | RDKit | |
| 319.14918339199994 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CCCNC(=N)NN(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H21N5O6/c1-11(2,3)22-10(19)14-7(8(17)18)5-4-6-13-9(12)15-16(20)21/h7H,4-6H2,1-3H3,(H,14,19)(H,17,18)(H3,12,13,15)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OZSSOVRIEPAIMP-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 111-113 °C | CAS Common Chemistry |
| Name | N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[imino(nitroamino)methyl]-L-ornithine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 170.17 Ų | RDKit |
| LogP | 0.25457000000000096 | RDKit |
| Molar Refractivity | 77.41910000000003 | RDKit |
