Back to Search
N2-[(1,1-Dimethylethoxy)Carbonyl]-N5-[Imino[[(4-Methylphenyl)Sulfonyl]Amino]Methyl]-L-Ornithine
CAS: 13836-37-8 | C18H28N4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13836-37-8
Molecular Formula:
C18H28N4O6S
Molecular Mass:
428.51 g/mol
Names and Synonyms:
N2-[(1,1-Dimethylethoxy)Carbonyl]-N5-[Imino[[(4-Methylphenyl)Sulfonyl]Amino]Methyl]-L-Ornithine
L-Ornithine, N2-[(1,1-dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-
Ornithine, N2-carboxy-N5-[(p-tolylsulfonyl)amidino]-, N2-tert-butyl ester, L-
N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-L-ornithine
N2-tert-Butoxycarbonyl-NG-tosyl-L-arginine
NSC 164058
Boc-L-Arg(Tos)-OH
(2S)-5-[[Amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](N=C(O)OC(C)(C)C)C(=O)O)cc1
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
Key Properties
Melting Point
99-100 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 428.51 g/mol | CAS Common Chemistry |
| 428.5110000000002 g/mol | RDKit | |
| 428.1729556159999 g/mol | RDKit | |
| 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 |
| LogP | 1.7601899999999995 | RDKit |
| Molar Refractivity | 108.78950000000006 | RDKit |
