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Molecule
N-[[Methyl[[2-(1-Methylethyl)-4-Thiazolyl]Methyl]Amino]Carbonyl]-L-Valine
CAS: 154212-61-0 · C14H23N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 154212-61-0
- Molecular Formula
- C14H23N3O3S
- Molecular Mass
- 313.42 g/mol
Identifiers
CAS Registry Number
154212-61-0
SMILES
CC(C)c1nc(CN(C)C(O)=N[C@H](C(=O)O)C(C)C)cs1
InChI Key
OSQWRZICKAOBFA-NSHDSACASA-N
InChI
InChI=1S/C14H23N3O3S/c1-8(2)11(13(18)19)16-14(20)17(5)6-10-7-21-12(15-10)9(3)4/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-/m0/s1
Names and Synonyms
- N-[[Methyl[[2-(1-Methylethyl)-4-Thiazolyl]Methyl]Amino]Carbonyl]-L-Valine Synonym
- L-Valine, N-[[methyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]- Synonym
- N-[[Methyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]-L-valine Synonym
- (S)-2-(3-((2-Isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.42 g/mol | CAS Common Chemistry |
| 313.42300000000006 g/mol | RDKit | |
| 313.423 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)N(C)CC=1N=C(SC1)C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H23N3O3S/c1-8(2)11(13(18)19)16-14(20)17(5)6-10-7-21-12(15-10)9(3)4/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OSQWRZICKAOBFA-NSHDSACASA-N | CAS Common Chemistry |
| Name | N-[[Methyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]-L-valine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.02 Ų | RDKit |
| 85.26 Ų | chempirical lib | |
| LogP | 2.7215000000000007 | RDKit |
| 2.7215 | RDKit | |
| Molar Refractivity | 83.99560000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6429 | RDKit |
| Exact Mass | 313.14601259600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 313.42 g/mol. Edit any field — others recompute live.
