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Molecule
N2-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-D-Glutamine
CAS: 112898-00-7 · C20H20N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 112898-00-7
- Molecular Formula
- C20H20N2O5
- Molecular Mass
- 368.39 g/mol
Identifiers
CAS Registry Number
112898-00-7
SMILES
N=C(O)CC[C@@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI Key
IZKGGDFLLNVXNZ-QGZVFWFLSA-N
InChI
InChI=1S/C20H20N2O5/c21-18(23)10-9-17(19(24)25)22-20(26)27-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H2,21,23)(H,22,26)(H,24,25)/t17-/m1/s1
Names and Synonyms
- N2-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-D-Glutamine Common Name
- D-Glutamine, N2-[(9H-fluoren-9-ylmethoxy)carbonyl]- Synonym
- N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-D-glutamine Synonym
- 991: PN: WO2006135786 PAGE: 71 claimed protein Synonym
- 299: PN: US20070042401 PAGE: 38 claimed protein Synonym
- (2R)-5-Amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.39 g/mol | CAS Common Chemistry |
| 368.3890000000001 g/mol | RDKit | |
| 368.389 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CCC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C20H20N2O5/c21-18(23)10-9-17(19(24)25)22-20(26)27-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H2,21,23)(H,22,26)(H,24,25)/t17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IZKGGDFLLNVXNZ-QGZVFWFLSA-N | CAS Common Chemistry |
| Name | N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-D-glutamine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 123.2 Ų | RDKit |
| 111.35 Ų | chempirical lib | |
| LogP | 3.498170000000002 | RDKit |
| 3.4982 | RDKit | |
| Molar Refractivity | 100.75010000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 368.13722174 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 368.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H20N2O5.
