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Molecule
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
Identifiers
CAS Registry Number
2177-63-1
SMILES
N[C@@H](CC(=O)OCc1ccccc1)C(=O)O
InChI Key
VGALFAWDSNRXJK-VIFPVBQESA-N
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
Names and Synonyms
- 4-(Phenylmethyl) Hydrogen L-Aspartate Synonym
- L-Aspartic acid, 4-(phenylmethyl) ester Synonym
- Aspartic acid, 4-benzyl ester, L- Synonym
- 4-(Phenylmethyl) hydrogen L-aspartate Synonym
- Benzyl aspartate Synonym
- L-Aspartic acid 4-benzyl ester Synonym
- β-Benzyl aspartate Synonym
- Aspartic acid β-benzyl ester Synonym
- β-Benzyl L-aspartate Synonym
- 4-Benzyl L-aspartate Synonym
- L-Aspartic acid β-benzyl ester Synonym
- L-Aspartic acid 4-O-benzyl ester Synonym
- NSC 524167 Synonym
- (2S)-2-Amino-4-(benzyloxy)-4-oxobutanoic acid Synonym
- (2S)-2-Amino-4-oxo-4-phenylmethoxybutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.23 g/mol | CAS Common Chemistry |
| 223.228 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 |
| 89.62 Ų | RDKit | |
| LogP | 0.5317999999999992 | RDKit |
| 0.5318 | RDKit | |
| Molar Refractivity | 56.46620000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 223.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 223.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO4.
