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Molecule
4-(Phenylmethyl) Hydrogen N-[(Phenylmethoxy)Carbonyl]-L-Aspartate
CAS: 3479-47-8 · C19H19NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3479-47-8
- Molecular Formula
- C19H19NO6
- Molecular Mass
- 357.36 g/mol
Identifiers
CAS Registry Number
3479-47-8
SMILES
O=C(C[C@H](N=C(O)OCc1ccccc1)C(=O)O)OCc1ccccc1
InChI Key
VUKCNAATVIWRTF-INIZCTEOSA-N
InChI
InChI=1S/C19H19NO6/c21-17(25-12-14-7-3-1-4-8-14)11-16(18(22)23)20-19(24)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,22,23)/t16-/m0/s1
Names and Synonyms
- 4-(Phenylmethyl) Hydrogen N-[(Phenylmethoxy)Carbonyl]-L-Aspartate Synonym
- L-Aspartic acid, N-[(phenylmethoxy)carbonyl]-, 4-(phenylmethyl) ester Synonym
- Aspartic acid, N-carboxy-, N,4-dibenzyl ester, L- Synonym
- 4-(Phenylmethyl) hydrogen N-[(phenylmethoxy)carbonyl]-L-aspartate Synonym
- N-Carbobenzoxy-β-benzyl-L-aspartate Synonym
- β-Benzyl-N-(benzyloxycarbonyl)-L-aspartic acid Synonym
- N-Carbobenzoxy-L-aspartic acid 4-benzyl ester Synonym
- N-Carbobenzoxy-L-aspartic acid β-benzyl ester Synonym
- β-Benzyl N-(benzyloxycarbonyl)-L-aspartate Synonym
- N-(Benzyloxycarbonyl)-L-aspartic acid β-benzyl ester Synonym
- N-(Benzyloxycarbonyl)aspartic acid β-benzyl ester Synonym
- NSC 163521 Synonym
- Nα-(Benzyloxycarbonyl)-L-aspartic acid 4-benzyl ester Synonym
- (2S)-4-Oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.36 g/mol | CAS Common Chemistry |
| 357.3620000000001 g/mol | RDKit | |
| 357.362 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CC(=O)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H19NO6/c21-17(25-12-14-7-3-1-4-8-14)11-16(18(22)23)20-19(24)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,22,23)/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VUKCNAATVIWRTF-INIZCTEOSA-N | CAS Common Chemistry |
| Melting Point | 103 °C | CAS Common Chemistry |
| Name | 4-(Phenylmethyl) hydrogen N-[(phenylmethoxy)carbonyl]-L-aspartate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.42000000000002 Ų | RDKit |
| 105.42 Ų | RDKit | |
| LogP | 2.703900000000001 | RDKit |
| 2.7039 | RDKit | |
| Molar Refractivity | 93.57360000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 357.12123732800006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 357.36 g/mol. Edit any field — others recompute live.
