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Molecule
Z-Thr-Oh
CAS: 19728-63-3 · C12H15NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19728-63-3
- Molecular Formula
- C12H15NO5
- Molecular Mass
- 253.25 g/mol
Identifiers
CAS Registry Number
19728-63-3
SMILES
C[C@@H](O)[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
IPJUIRDNBFZGQN-SCZZXKLOSA-N
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
Names and Synonyms
- Z-Thr-Oh Common Name
- L-Threonine, N-[(phenylmethoxy)carbonyl]- Synonym
- Threonine, N-carboxy-, N-benzyl ester, L- Synonym
- N-[(Phenylmethoxy)carbonyl]-L-threonine Synonym
- N-Carbobenzoxy-L-threonine Synonym
- N-Benzyloxycarbonyl-L-threonine Synonym
- Z-Thr-OH Synonym
- Cbz-Thr-OH Synonym
- NSC 333749 Synonym
- N-Cbz-L-threonine Synonym
- (2S,3R)-2-[(Benzyloxycarbonyl)amino]-3-hydroxybutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.25 g/mol | CAS Common Chemistry |
| 253.254 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 |
| 99.35 Ų | RDKit | |
| LogP | 0.9512 | RDKit |
| Molar Refractivity | 64.39940000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 253.09502258 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 253.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO5.
