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Molecule
N5-[[[(2,3-Dihydro-2,2,4,6,7-Pentamethyl-5-Benzofuranyl)Sulfonyl]Amino]Iminomethyl]-N2-[(1,1-Dimethylethoxy)Carbonyl]-D-Ornithine
CAS: 186698-61-3 · C24H38N4O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 186698-61-3
- Molecular Formula
- C24H38N4O7S
- Molecular Mass
- 526.66 g/mol
Identifiers
CAS Registry Number
186698-61-3
SMILES
Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@@H](N=C(O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2
InChI Key
CVFXPOKENLGCID-QGZVFWFLSA-N
InChI
InChI=1S/C24H38N4O7S/c1-13-14(2)19(15(3)16-12-24(7,8)34-18(13)16)36(32,33)28-21(25)26-11-9-10-17(20(29)30)27-22(31)35-23(4,5)6/h17H,9-12H2,1-8H3,(H,27,31)(H,29,30)(H3,25,26,28)/t17-/m1/s1
Names and Synonyms
- N5-[[[(2,3-Dihydro-2,2,4,6,7-Pentamethyl-5-Benzofuranyl)Sulfonyl]Amino]Iminomethyl]-N2-[(1,1-Dimethylethoxy)Carbonyl]-D-Ornithine Systematic Name
- D-Ornithine, N5-[[[(2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(1,1-dimethylethoxy)carbonyl]- Synonym
- N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(1,1-dimethylethoxy)carbonyl]-D-ornithine Synonym
- (2R)-5-[[Amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 526.66 g/mol | CAS Common Chemistry |
| 526.6560000000003 g/mol | RDKit | |
| 526.656 g/mol | RDKit | |
| 526.649 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CCCNC(=N)NS(=O)(=O)C=1C(=C(C=2OC(C)(C)CC2C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H38N4O7S/c1-13-14(2)19(15(3)16-12-24(7,8)34-18(13)16)36(32,33)28-21(25)26-11-9-10-17(20(29)30)27-22(31)35-23(4,5)6/h17H,9-12H2,1-8H3,(H,27,31)(H,29,30)(H3,25,26,28)/t17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CVFXPOKENLGCID-QGZVFWFLSA-N | CAS Common Chemistry |
| Name | N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(1,1-dimethylethoxy)carbonyl]-D-ornithine | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 170.4 Ų | RDKit |
| LogP | 3.090530000000001 | RDKit |
| 3.0905 | RDKit | |
| Molar Refractivity | 136.67449999999997 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 526.2461205559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 526.66 g/mol. Edit any field — others recompute live.
