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Molecule
N5-[Imino(Nitroamino)Methyl]-N2-[(Phenylmethoxy)Carbonyl]-L-Ornithine
CAS: 2304-98-5 · C14H19N5O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2304-98-5
- Molecular Formula
- C14H19N5O6
- Molecular Mass
- 353.34 g/mol
Identifiers
CAS Registry Number
2304-98-5
SMILES
N=C(NCCC[C@H](N=C(O)OCc1ccccc1)C(=O)O)N[N+](=O)[O-]
InChI Key
BZPCSFNCKORLQG-NSHDSACASA-N
InChI
InChI=1S/C14H19N5O6/c15-13(18-19(23)24)16-8-4-7-11(12(20)21)17-14(22)25-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,17,22)(H,20,21)(H3,15,16,18)/t11-/m0/s1
Names and Synonyms
- N5-[Imino(Nitroamino)Methyl]-N2-[(Phenylmethoxy)Carbonyl]-L-Ornithine Systematic Name
- L-Ornithine, N5-[imino(nitroamino)methyl]-N2-[(phenylmethoxy)carbonyl]- Synonym
- Ornithine, N2-carboxy-N5-(nitroamidino)-, N2-benzyl ester, L- Synonym
- N5-[Imino(nitroamino)methyl]-N2-[(phenylmethoxy)carbonyl]-L-ornithine Synonym
- N2-Carbobenzoxy-Nω-nitro-L-arginine Synonym
- Nα-(Benzyloxycarbonyl)-Nω-nitroarginine Synonym
- Nα-Benzyloxycarbonyl-Nω-nitro-L-arginine Synonym
- N2-Benzyloxycarbonyl-NG-nitroarginine Synonym
- Benzyloxycarbonylnitro-L-arginine Synonym
- N2-Benzyloxycarbonyl-NG-nitro-L-arginine Synonym
- Nα-Benzyloxycarbonyl-NG-nitroarginine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.34 g/mol | CAS Common Chemistry |
| 353.3350000000001 g/mol | RDKit | |
| 353.335 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCCNC(=N)NN(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H19N5O6/c15-13(18-19(23)24)16-8-4-7-11(12(20)21)17-14(22)25-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,17,22)(H,20,21)(H3,15,16,18)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BZPCSFNCKORLQG-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 132-134 °C | CAS Common Chemistry |
| Name | N5-[Imino(nitroamino)methyl]-N2-[(phenylmethoxy)carbonyl]-L-ornithine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 170.17000000000002 Ų | RDKit |
| 170.17 Ų | RDKit | |
| 153.48 Ų | chempirical lib | |
| LogP | 0.6562700000000001 | RDKit |
| 0.6563 | RDKit | |
| Molar Refractivity | 87.81210000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 353.133533328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 353.34 g/mol. Edit any field — others recompute live.
