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N-[(Phenylmethoxy)Carbonyl]-L-Threonine Phenylmethyl Ester
CAS: 16597-50-5 | C19H21NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16597-50-5
Molecular Formula:
C19H21NO5
Molecular Mass:
343.38 g/mol
Names and Synonyms:
N-[(Phenylmethoxy)Carbonyl]-L-Threonine Phenylmethyl Ester
L-Threonine, N-[(phenylmethoxy)carbonyl]-, phenylmethyl ester
Threonine, N-carboxy-, dibenzyl ester, L-
Threonine, N-carboxy-, dibenzyl ester
N-[(Phenylmethoxy)carbonyl]-L-threonine phenylmethyl ester
N-(Benzyloxycarbonyl)threonine benzyl ester
N-(Benzyloxycarbonyl)-L-threonine benzyl ester
(2S,3R)-2-[(Benzyloxycarbonyl)amino]-3-hydroxybutanoic acid benzyl ester
Identifiers:
SMILES:
C[C@@H](O)[C@H](N=C(O)OCc1ccccc1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C19H21NO5/c1-14(21)17(18(22)24-12-15-8-4-2-5-9-15)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H,20,23)/t14-,17+/m1/s1
Key Properties
Melting Point
63-64 °C @ Solvent: Diethyl ether, Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
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200 ppm
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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 | 343.38 g/mol | CAS Common Chemistry |
| 343.3790000000001 g/mol | RDKit | |
| 343.14197277200003 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)OCC=2C=CC=CC2)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H21NO5/c1-14(21)17(18(22)24-12-15-8-4-2-5-9-15)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H,20,23)/t14-,17+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VBKUVUJWFDXTMS-PBHICJAKSA-N | CAS Common Chemistry |
| Melting Point | 63-64 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]-L-threonine phenylmethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| LogP | 2.6100000000000003 | RDKit |
| Molar Refractivity | 93.00160000000004 | RDKit |
