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Z-Thr-Oh
CAS: 19728-63-3 | C12H15NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19728-63-3
Molecular Formula:
C12H15NO5
Molecular Mass:
253.25 g/mol
Names and Synonyms:
Z-Thr-Oh
L-Threonine, N-[(phenylmethoxy)carbonyl]-
Threonine, N-carboxy-, N-benzyl ester, L-
N-[(Phenylmethoxy)carbonyl]-L-threonine
N-Carbobenzoxy-L-threonine
N-Benzyloxycarbonyl-L-threonine
Z-Thr-OH
Cbz-Thr-OH
NSC 333749
N-Cbz-L-threonine
(2S,3R)-2-[(Benzyloxycarbonyl)amino]-3-hydroxybutanoic acid
Identifiers:
SMILES:
C[C@@H](O)[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI:
InChI=1S/C12H15NO5/c1-8(14)10(11(15)16)13-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,17)(H,15,16)/t8-,10+/m1/s1
Key Properties
Melting Point
103-104 °C
CAS Common Chemistry
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 | 253.25 g/mol | CAS Common Chemistry |
| 253.254 g/mol | RDKit | |
| 253.09502258 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)OCC=1C=CC=CC1)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO5/c1-8(14)10(11(15)16)13-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,17)(H,15,16)/t8-,10+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IPJUIRDNBFZGQN-SCZZXKLOSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Name | Z-Thr-OH | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.35000000000001 Ų | RDKit |
| LogP | 0.9512 | RDKit |
| Molar Refractivity | 64.39940000000003 | RDKit |
