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Alitame
CAS: 80863-62-3 | C14H25N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80863-62-3
Molecular Formula:
C14H25N3O4S
Molecular Mass:
331.44 g/mol
Names and Synonyms:
Alitame
D-Alaninamide, L-α-aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)-
Thietane, D-alaninamide deriv.
L-α-Aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)-D-alaninamide
CP 54802
Alitame
Identifiers:
SMILES:
C[C@@H](N=C(O)[C@@H](N)CC(=O)O)C(O)=NC1C(C)(C)SC1(C)C
InChI:
InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1
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 | 331.44 g/mol | CAS Common Chemistry |
| 331.43800000000005 g/mol | RDKit | |
| 331.15657728 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alitame | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(N)C(=O)NC(C(=O)NC1C(SC1(C)C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IVBOUFAWPCPFTQ-SFYZADRCSA-N | CAS Common Chemistry |
| Name | Alitame | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 128.5 Ų | RDKit |
| LogP | 1.7625000000000002 | RDKit |
| Molar Refractivity | 89.35480000000005 | RDKit |
