Back to Search
Molecule
5-(Phenylmethyl) Hydrogen N-[(1,1-Dimethylethoxy)Carbonyl]-L-Glutamate
CAS: 13574-13-5 · C17H23NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13574-13-5
- Molecular Formula
- C17H23NO6
- Molecular Mass
- 337.37 g/mol
Identifiers
CAS Registry Number
13574-13-5
SMILES
CC(C)(C)OC(O)=N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
InChI Key
AJDUMMXHVCMISJ-ZDUSSCGKSA-N
InChI
InChI=1S/C17H23NO6/c1-17(2,3)24-16(22)18-13(15(20)21)9-10-14(19)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13-/m0/s1
Names and Synonyms
- 5-(Phenylmethyl) Hydrogen N-[(1,1-Dimethylethoxy)Carbonyl]-L-Glutamate Systematic Name
- L-Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 5-(phenylmethyl) ester Synonym
- Glutamic acid, N-carboxy-, 5-benzyl N-tert-butyl ester, L- Synonym
- 5-(Phenylmethyl) hydrogen N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate Synonym
- N-tert-Butoxycarbonyl-γ-benzyl-L-glutamic acid Synonym
- Nα-tert-Butoxycarbonyl-γ-benzyl-L-glutamic acid Synonym
- N-tert-Butyloxycarbonyl-L-glutamic acid γ-benzyl ester Synonym
- N-(tert-Butoxycarbonyl)-L-glutamic acid γ-benzyl ester Synonym
- N-tert-Butoxycarbonyl-L-glutamic acid 5-benzyl ester Synonym
- γ-Benzyl N-(tert-butoxycarbonyl)glutamate Synonym
- (2S)-5-(Benzyloxy)-2-[(tert-butoxycarbonyl)amino]-5-oxopentanoic acid Synonym
- (2S)-5-Benzyloxy-2-(tert-butoxycarbonylamino)-5-oxopentanoic acid Synonym
- (S)-5-(Benzyloxy)-2-(tert-butoxycarbonylamino)-5-oxopentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.37 g/mol | CAS Common Chemistry |
| 337.372 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CCC(=O)OCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H23NO6/c1-17(2,3)24-16(22)18-13(15(20)21)9-10-14(19)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AJDUMMXHVCMISJ-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | 5-(Phenylmethyl) hydrogen N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.42 Ų | RDKit |
| LogP | 2.6923000000000004 | RDKit |
| 2.6923 | RDKit | |
| 2.56 | chempirical lib | |
| Molar Refractivity | 87.79760000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 337.15253745599995 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 = 337.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H23NO6.
