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(2R,3S)-N-Benzoyl-3-Phenylisoserine
CAS: 132201-33-3 | C16H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132201-33-3
Molecular Formula:
C16H15NO4
Molecular Mass:
285.30 g/mol
Names and Synonyms:
(2R,3S)-N-Benzoyl-3-Phenylisoserine
Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (αR,βS)-
Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, [R-(R*,S*)]-
(αR,βS)-β-(Benzoylamino)-α-hydroxybenzenepropanoic acid
N-Benzoyl-(2R,3S)-3-phenylisoserine
(2R,3S)-N-Benzoyl-3-phenylisoserine
(2R,3S)-3-(Benzoylamino)-2-hydroxy-3-phenylpropionic acid
Identifiers:
SMILES:
O=C(O)[C@H](O)[C@@H](N=C(O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C16H15NO4/c18-14(16(20)21)13(11-7-3-1-4-8-11)17-15(19)12-9-5-2-6-10-12/h1-10,13-14,18H,(H,17,19)(H,20,21)/t13-,14+/m0/s1
Key Properties
Melting Point
166-168 °C @ Solvent: Chloroform
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.30 g/mol | CAS Common Chemistry |
| 285.29900000000004 g/mol | RDKit | |
| 285.10010796 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(NC(=O)C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H15NO4/c18-14(16(20)21)13(11-7-3-1-4-8-11)17-15(19)12-9-5-2-6-10-12/h1-10,13-14,18H,(H,17,19)(H,20,21)/t13-,14+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HYJVYOWKYPNSTK-UONOGXRCSA-N | CAS Common Chemistry |
| Melting Point | 166-168 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | (2R,3S)-N-Benzoyl-3-phenylisoserine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.12 Ų | RDKit |
| LogP | 2.178 | RDKit |
| Molar Refractivity | 78.43340000000005 | RDKit |
