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(Αr)-Α-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Thiazolepropanoic Acid
CAS: 134107-69-0 | C11H16N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
134107-69-0
Molecular Formula:
C11H16N2O4S
Molecular Mass:
272.33 g/mol
Names and Synonyms:
(Αr)-Α-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Thiazolepropanoic Acid
4-Thiazolepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αR)-
4-Thiazolepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (R)-
(αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-thiazolepropanoic acid
N-BOC-D-(4-thiazolyl)alanine
2-(R)-tert-Butoxycarbonylamino-3-(thiazol-4-yl)propionic acid
(R)-2-((tert-Butoxycarbonyl)amino)-3-(thiazol-4-yl)propanoicacid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@H](Cc1cscn1)C(=O)O
InChI:
InChI=1S/C11H16N2O4S/c1-11(2,3)17-10(16)13-8(9(14)15)4-7-5-18-6-12-7/h5-6,8H,4H2,1-3H3,(H,13,16)(H,14,15)/t8-/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 |
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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 | 272.33 g/mol | CAS Common Chemistry |
| 272.32599999999996 g/mol | RDKit | |
| 272.083077992 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC=1N=CSC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O4S/c1-11(2,3)17-10(16)13-8(9(14)15)4-7-5-18-6-12-7/h5-6,8H,4H2,1-3H3,(H,13,16)(H,14,15)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RVXBTZJECMMZSB-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-thiazolepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.01 Ų | RDKit |
| LogP | 1.8679000000000001 | RDKit |
| Molar Refractivity | 68.14360000000003 | RDKit |
