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Molecule
5-(1,1-Dimethylethyl) Hydrogen N-[(Phenylmethoxy)Carbonyl]-L-Glutamate
CAS: 3886-08-6 · C17H23NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3886-08-6
- Molecular Formula
- C17H23NO6
- Molecular Mass
- 337.37 g/mol
Identifiers
CAS Registry Number
3886-08-6
SMILES
CC(C)(C)OC(=O)CC[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
GLMODRZPPBZPPB-ZDUSSCGKSA-N
InChI
InChI=1S/C17H23NO6/c1-17(2,3)24-14(19)10-9-13(15(20)21)18-16(22)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-(1,1-Dimethylethyl) Hydrogen N-[(Phenylmethoxy)Carbonyl]-L-Glutamate Synonym
- L-Glutamic acid, N-[(phenylmethoxy)carbonyl]-, 5-(1,1-dimethylethyl) ester Synonym
- Glutamic acid, N-carboxy-, N-benzyl 5-tert-butyl ester, L- Synonym
- 5-(1,1-Dimethylethyl) hydrogen N-[(phenylmethoxy)carbonyl]-L-glutamate Synonym
- (Benzyloxycarbonyl)-L-glutamic acid 5-tert-butyl ester Synonym
- Nα-Benzyloxycarbonyl-γ-tert-butyl-L-glutamic acid Synonym
- 4(S)-Carboxy-4-(N-(benzyloxycarbonyl)amino)butanoic acid tert-butyl ester Synonym
- (2S)-2-[[(Benzyloxy)carbonyl]amino]-5-tert-butoxy-5-oxopentanoic acid Synonym
- (2S)-5-[(2-Methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic 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(OCC=1C=CC=CC1)NC(C(=O)O)CCC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H23NO6/c1-17(2,3)24-14(19)10-9-13(15(20)21)18-16(22)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=GLMODRZPPBZPPB-ZDUSSCGKSA-N | CAS Common Chemistry |
| Melting Point | 81-85 °C | CAS Common Chemistry |
| Name | 5-(1,1-Dimethylethyl) hydrogen N-[(phenylmethoxy)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
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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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20
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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 = 337.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H23NO6.
