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Molecule
N5-[[[(2,3-Dihydro-2,2,4,6,7-Pentamethyl-5-Benzofuranyl)Sulfonyl]Amino]Iminomethyl]-D-Ornithine
CAS: 200116-81-0 · C19H30N4O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 200116-81-0
- Molecular Formula
- C19H30N4O5S
- Molecular Mass
- 426.54 g/mol
Identifiers
CAS Registry Number
200116-81-0
SMILES
Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@@H](N)C(=O)O)c(C)c2c1OC(C)(C)C2
InChI Key
GVIXTVCDNCXXSH-CQSZACIVSA-N
InChI
InChI=1S/C19H30N4O5S/c1-10-11(2)16(12(3)13-9-19(4,5)28-15(10)13)29(26,27)23-18(21)22-8-6-7-14(20)17(24)25/h14H,6-9,20H2,1-5H3,(H,24,25)(H3,21,22,23)/t14-/m1/s1
Names and Synonyms
- N5-[[[(2,3-Dihydro-2,2,4,6,7-Pentamethyl-5-Benzofuranyl)Sulfonyl]Amino]Iminomethyl]-D-Ornithine Systematic Name
- D-Ornithine, N5-[[[(2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]- Synonym
- N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-D-ornithine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.54 g/mol | CAS Common Chemistry |
| 426.53900000000027 g/mol | RDKit | |
| 426.539 g/mol | RDKit | |
| 426.532 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CCCNC(=N)NS(=O)(=O)C=1C(=C(C=2OC(C)(C)CC2C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H30N4O5S/c1-10-11(2)16(12(3)13-9-19(4,5)28-15(10)13)29(26,27)23-18(21)22-8-6-7-14(20)17(24)25/h14H,6-9,20H2,1-5H3,(H,24,25)(H3,21,22,23)/t14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GVIXTVCDNCXXSH-CQSZACIVSA-N | CAS Common Chemistry |
| Name | N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-D-ornithine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 154.6 Ų | RDKit |
| LogP | 1.3201300000000011 | RDKit |
| 1.3201 | RDKit | |
| Molar Refractivity | 109.96010000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5789 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 426.19369105999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 426.54 g/mol. Edit any field — others recompute live.
