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(2R,3S)-N-Benzoyl-3-Phenylisoserine Methyl Ester
CAS: 32981-85-4 | C17H17NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32981-85-4
Molecular Formula:
C17H17NO4
Molecular Mass:
299.33 g/mol
Names and Synonyms:
(2R,3S)-N-Benzoyl-3-Phenylisoserine Methyl Ester
Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, methyl ester, (αR,βS)-
Isoserine, N-benzoyl-3-phenyl-, methyl ester, (2R,3S)-
Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, methyl ester, [R-(R*,S*)]-
(2R,3S)-N-Benzoyl-3-phenylisoserine methyl ester
Methyl (2R,3S)-N-benzoylphenylisoserinate
Methyl (-)-(2R,3S)-3-benzoylamino-2-hydroxy-3-phenylpropionate
(2R,3S)-Methyl 3-benzoylamino-2-hydroxy-3-phenylpropanoate
LKT-T 0104
Identifiers:
SMILES:
COC(=O)[C@H](O)[C@@H](N=C(O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C17H17NO4/c1-22-17(21)15(19)14(12-8-4-2-5-9-12)18-16(20)13-10-6-3-7-11-13/h2-11,14-15,19H,1H3,(H,18,20)/t14-,15+/m0/s1
Key Properties
Melting Point
183-185 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 | 299.33 g/mol | CAS Common Chemistry |
| 299.326 g/mol | RDKit | |
| 299.115758024 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(O)C(NC(=O)C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17NO4/c1-22-17(21)15(19)14(12-8-4-2-5-9-12)18-16(20)13-10-6-3-7-11-13/h2-11,14-15,19H,1H3,(H,18,20)/t14-,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UYJLJICUXJPKTB-LSDHHAIUSA-N | CAS Common Chemistry |
| Melting Point | 183-185 °C | CAS Common Chemistry |
| Name | (2R,3S)-N-Benzoyl-3-phenylisoserine methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.2664 | RDKit |
| Molar Refractivity | 82.81360000000005 | RDKit |
