Back to Search
Molecule
5-(Phenylmethyl) Hydrogen N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Glutamate
CAS: 123639-61-2 · C27H25NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123639-61-2
- Molecular Formula
- C27H25NO6
- Molecular Mass
- 459.50 g/mol
Identifiers
CAS Registry Number
123639-61-2
SMILES
O=C(CC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1
InChI Key
HJJURMMMGPQIQP-DEOSSOPVSA-N
InChI
InChI=1S/C27H25NO6/c29-25(33-16-18-8-2-1-3-9-18)15-14-24(26(30)31)28-27(32)34-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,32)(H,30,31)/t24-/m0/s1
Names and Synonyms
- 5-(Phenylmethyl) Hydrogen N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Glutamate Systematic Name
- L-Glutamic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 5-(phenylmethyl) ester Synonym
- 5-(Phenylmethyl) hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-glutamate Synonym
- (2S)-5-(Benzyloxy)-2-([[(9H-fluoren-9-yl)methoxy]carbonyl]amino)-5-oxopentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 459.50 g/mol | CAS Common Chemistry |
| 459.4980000000002 g/mol | RDKit | |
| 459.498 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CCC(=O)OCC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C27H25NO6/c29-25(33-16-18-8-2-1-3-9-18)15-14-24(26(30)31)28-27(32)34-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,32)(H,30,31)/t24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HJJURMMMGPQIQP-DEOSSOPVSA-N | CAS Common Chemistry |
| Name | 5-(Phenylmethyl) hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-glutamate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 105.42000000000002 Ų | RDKit |
| 105.42 Ų | RDKit | |
| LogP | 4.706300000000003 | RDKit |
| 4.7063 | RDKit | |
| Molar Refractivity | 126.63260000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 459.16818751999995 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 = 459.50 g/mol. Edit any field — others recompute live.
