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Molecule
5-(Phenylmethyl) Hydrogen N-[(Phenylmethoxy)Carbonyl]-D-Glutamate
CAS: 59486-73-6 · C20H21NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59486-73-6
- Molecular Formula
- C20H21NO6
- Molecular Mass
- 371.39 g/mol
Identifiers
CAS Registry Number
59486-73-6
SMILES
O=C(CC[C@@H](N=C(O)OCc1ccccc1)C(=O)O)OCc1ccccc1
InChI Key
TWIVXHQQTRSWGO-QGZVFWFLSA-N
InChI
InChI=1S/C20H21NO6/c22-18(26-13-15-7-3-1-4-8-15)12-11-17(19(23)24)21-20(25)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,25)(H,23,24)/t17-/m1/s1
Names and Synonyms
- 5-(Phenylmethyl) Hydrogen N-[(Phenylmethoxy)Carbonyl]-D-Glutamate Synonym
- D-Glutamic acid, N-[(phenylmethoxy)carbonyl]-, 5-(phenylmethyl) ester Synonym
- 5-(Phenylmethyl) hydrogen N-[(phenylmethoxy)carbonyl]-D-glutamate Synonym
- N-Carbobenzoxy-D-glutamic acid γ-benzyl ester Synonym
- (2R)-5-Oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.39 g/mol | CAS Common Chemistry |
| 371.3890000000001 g/mol | RDKit | |
| 371.389 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCC(=O)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H21NO6/c22-18(26-13-15-7-3-1-4-8-15)12-11-17(19(23)24)21-20(25)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,25)(H,23,24)/t17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TWIVXHQQTRSWGO-QGZVFWFLSA-N | CAS Common Chemistry |
| Name | 5-(Phenylmethyl) hydrogen N-[(phenylmethoxy)carbonyl]-D-glutamate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.42000000000002 Ų | RDKit |
| 105.42 Ų | RDKit | |
| LogP | 3.094000000000001 | RDKit |
| 3.094 | RDKit | |
| Molar Refractivity | 98.19060000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 371.136887392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
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MW = 371.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H21NO6.
