Back to Search
Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-1-[(4-Methylphenyl)Sulfonyl]-D-Histidine
CAS: 69541-68-0 · C18H23N3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 69541-68-0
- Molecular Formula
- C18H23N3O6S
- Molecular Mass
- 409.46 g/mol
Identifiers
CAS Registry Number
69541-68-0
SMILES
Cc1ccc(S(=O)(=O)n2cnc(C[C@@H](N=C(O)OC(C)(C)C)C(=O)O)c2)cc1
InChI Key
DCLJSEPKYJSEHW-OAHLLOKOSA-N
InChI
InChI=1S/C18H23N3O6S/c1-12-5-7-14(8-6-12)28(25,26)21-10-13(19-11-21)9-15(16(22)23)20-17(24)27-18(2,3)4/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,22,23)/t15-/m1/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-1-[(4-Methylphenyl)Sulfonyl]-D-Histidine Systematic Name
- D-Histidine, N-[(1,1-dimethylethoxy)carbonyl]-1-[(4-methylphenyl)sulfonyl]- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-1-[(4-methylphenyl)sulfonyl]-D-histidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.46 g/mol | CAS Common Chemistry |
| 409.46400000000017 g/mol | RDKit | |
| 409.464 g/mol | RDKit | |
| 410.465 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC=1N=CN(C1)S(=O)(=O)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H23N3O6S/c1-12-5-7-14(8-6-12)28(25,26)21-10-13(19-11-21)9-15(16(22)23)20-17(24)27-18(2,3)4/h5-8,10-11,15H,9H2,1-4H3,(H,20,24)(H,22,23)/t15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DCLJSEPKYJSEHW-OAHLLOKOSA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-1-[(4-methylphenyl)sulfonyl]-D-histidine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 131.07999999999998 Ų | RDKit |
| 131.08 Ų | RDKit | |
| LogP | 2.15332 | RDKit |
| 2.1533 | RDKit | |
| Molar Refractivity | 102.01940000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3889 | RDKit |
| Exact Mass | 409.130756456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 409.46 g/mol. Edit any field — others recompute live.
