Back to Search
Molecule
(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
Identifiers
CAS Registry Number
32981-85-4
SMILES
COC(=O)[C@H](O)[C@@H](N=C(O)c1ccccc1)c1ccccc1
InChI Key
UYJLJICUXJPKTB-LSDHHAIUSA-N
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
Names and Synonyms
- (2R,3S)-N-Benzoyl-3-Phenylisoserine Methyl Ester Systematic Name
- Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, methyl ester, (αR,βS)- Synonym
- Isoserine, N-benzoyl-3-phenyl-, methyl ester, (2R,3S)- Synonym
- Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, methyl ester, [R-(R*,S*)]- Synonym
- (2R,3S)-N-Benzoyl-3-phenylisoserine methyl ester Synonym
- Methyl (2R,3S)-N-benzoylphenylisoserinate Synonym
- Methyl (-)-(2R,3S)-3-benzoylamino-2-hydroxy-3-phenylpropionate Synonym
- (2R,3S)-Methyl 3-benzoylamino-2-hydroxy-3-phenylpropanoate Synonym
- LKT-T 0104 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.33 g/mol | CAS Common Chemistry |
| 299.326 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 |
| 2.13 | chempirical lib | |
| Molar Refractivity | 82.81360000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 299.115758024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 299.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H17NO4.
