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4-(Phenylmethyl) Hydrogen L-Aspartate
CAS: 2177-63-1 | C11H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2177-63-1
Molecular Formula:
C11H13NO4
Molecular Mass:
223.23 g/mol
Names and Synonyms:
4-(Phenylmethyl) Hydrogen L-Aspartate
L-Aspartic acid, 4-(phenylmethyl) ester
Aspartic acid, 4-benzyl ester, L-
4-(Phenylmethyl) hydrogen L-aspartate
Benzyl aspartate
L-Aspartic acid 4-benzyl ester
β-Benzyl aspartate
Aspartic acid β-benzyl ester
β-Benzyl L-aspartate
4-Benzyl L-aspartate
L-Aspartic acid β-benzyl ester
L-Aspartic acid 4-O-benzyl ester
NSC 524167
(2S)-2-Amino-4-(benzyloxy)-4-oxobutanoic acid
(2S)-2-Amino-4-oxo-4-phenylmethoxybutanoic acid
Identifiers:
SMILES:
N[C@@H](CC(=O)OCc1ccccc1)C(=O)O
InChI:
InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1
Key Properties
Melting Point
111 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.23 g/mol | CAS Common Chemistry |
| 223.228 g/mol | RDKit | |
| 223.084457896 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC(=O)OCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VGALFAWDSNRXJK-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 111 °C | CAS Common Chemistry |
| Name | 4-(Phenylmethyl) hydrogen L-aspartate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.62000000000002 Ų | RDKit |
| LogP | 0.5317999999999992 | RDKit |
| Molar Refractivity | 56.46620000000002 | RDKit |
