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Molecule
N-[(Phenylmethoxy)Carbonyl]-L-Threonine Phenylmethyl Ester
CAS: 16597-50-5 · C19H21NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16597-50-5
- Molecular Formula
- C19H21NO5
- Molecular Mass
- 343.38 g/mol
Identifiers
CAS Registry Number
16597-50-5
SMILES
C[C@@H](O)[C@H](N=C(O)OCc1ccccc1)C(=O)OCc1ccccc1
InChI Key
VBKUVUJWFDXTMS-PBHICJAKSA-N
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
Names and Synonyms
- N-[(Phenylmethoxy)Carbonyl]-L-Threonine Phenylmethyl Ester Common Name
- L-Threonine, N-[(phenylmethoxy)carbonyl]-, phenylmethyl ester Synonym
- Threonine, N-carboxy-, dibenzyl ester, L- Synonym
- Threonine, N-carboxy-, dibenzyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]-L-threonine phenylmethyl ester Synonym
- N-(Benzyloxycarbonyl)threonine benzyl ester Synonym
- N-(Benzyloxycarbonyl)-L-threonine benzyl ester Synonym
- (2S,3R)-2-[(Benzyloxycarbonyl)amino]-3-hydroxybutanoic acid benzyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.38 g/mol | CAS Common Chemistry |
| 343.3790000000001 g/mol | RDKit | |
| 343.379 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 |
| 88.35 Ų | RDKit | |
| LogP | 2.6100000000000003 | RDKit |
| 2.61 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 93.00160000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 343.14197277200003 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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| 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.
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MW = 343.38 g/mol. Edit any field — others recompute live.
