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Molecule
N2-[(1,1-Dimethylethoxy)Carbonyl]-N5-[Imino[[(4-Methylphenyl)Sulfonyl]Amino]Methyl]-L-Ornithine
CAS: 13836-37-8 · C18H28N4O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13836-37-8
- Molecular Formula
- C18H28N4O6S
- Molecular Mass
- 428.51 g/mol
Identifiers
CAS Registry Number
13836-37-8
SMILES
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](N=C(O)OC(C)(C)C)C(=O)O)cc1
InChI Key
WBIIPXYJAMICNU-AWEZNQCLSA-N
InChI
InChI=1S/C18H28N4O6S/c1-12-7-9-13(10-8-12)29(26,27)22-16(19)20-11-5-6-14(15(23)24)21-17(25)28-18(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,21,25)(H,23,24)(H3,19,20,22)/t14-/m0/s1
Names and Synonyms
- N2-[(1,1-Dimethylethoxy)Carbonyl]-N5-[Imino[[(4-Methylphenyl)Sulfonyl]Amino]Methyl]-L-Ornithine Synonym
- L-Ornithine, N2-[(1,1-dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]- Synonym
- Ornithine, N2-carboxy-N5-[(p-tolylsulfonyl)amidino]-, N2-tert-butyl ester, L- Synonym
- N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-L-ornithine Synonym
- N2-tert-Butoxycarbonyl-NG-tosyl-L-arginine Synonym
- NSC 164058 Synonym
- Boc-L-Arg(Tos)-OH Synonym
- (2S)-5-[[Amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.51 g/mol | CAS Common Chemistry |
| 428.5110000000002 g/mol | RDKit | |
| 428.511 g/mol | RDKit | |
| 428.504 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CCCNC(=N)NS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H28N4O6S/c1-12-7-9-13(10-8-12)29(26,27)22-16(19)20-11-5-6-14(15(23)24)21-17(25)28-18(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,21,25)(H,23,24)(H3,19,20,22)/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WBIIPXYJAMICNU-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 99-100 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-L-ornithine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 161.17000000000002 Ų | RDKit |
| 161.17 Ų | RDKit | |
| LogP | 1.7601899999999995 | RDKit |
| 1.7602 | RDKit | |
| Molar Refractivity | 108.78950000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 428.1729556159999 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 = 428.51 g/mol. Edit any field — others recompute live.
