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Molecule
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
Identifiers
CAS Registry Number
80863-62-3
SMILES
C[C@@H](N=C(O)[C@@H](N)CC(=O)O)C(O)=NC1C(C)(C)SC1(C)C
InChI Key
IVBOUFAWPCPFTQ-SFYZADRCSA-N
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
Names and Synonyms
- Alitame Synonym
- D-Alaninamide, L-α-aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)- Synonym
- Thietane, D-alaninamide deriv. Synonym
- L-α-Aspartyl-N-(2,2,4,4-tetramethyl-3-thietanyl)-D-alaninamide Synonym
- CP 54802 Synonym
- Alitame Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.44 g/mol | CAS Common Chemistry |
| 331.43800000000005 g/mol | RDKit | |
| 331.438 g/mol | RDKit | |
| 331.431 g/mol | chempirical lib | |
| 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 |
| 1.7625 | RDKit | |
| Molar Refractivity | 89.35480000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 331.15657728 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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0 ppm
| 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.
External Resources
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MW = 331.44 g/mol. Edit any field — others recompute live.
