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N2-[(1,1-Dimethylethoxy)Carbonyl]-N-9H-Xanthen-9-Yl-L-Glutamine
CAS: 55260-24-7 | C23H26N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55260-24-7
Molecular Formula:
C23H26N2O6
Molecular Mass:
426.47 g/mol
Names and Synonyms:
N2-[(1,1-Dimethylethoxy)Carbonyl]-N-9H-Xanthen-9-Yl-L-Glutamine
L-Glutamine, N2-[(1,1-dimethylethoxy)carbonyl]-N-9H-xanthen-9-yl-
N2-[(1,1-Dimethylethoxy)carbonyl]-N-9H-xanthen-9-yl-L-glutamine
(2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(9H-xanthen-9-ylamino)pentanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](CCC(O)=NC1c2ccccc2Oc2ccccc21)C(=O)O
InChI:
InChI=1S/C23H26N2O6/c1-23(2,3)31-22(29)24-16(21(27)28)12-13-19(26)25-20-14-8-4-6-10-17(14)30-18-11-7-5-9-15(18)20/h4-11,16,20H,12-13H2,1-3H3,(H,24,29)(H,25,26)(H,27,28)/t16-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.47 g/mol | CAS Common Chemistry |
| 426.46900000000016 g/mol | RDKit | |
| 426.17908655199994 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CCC(=O)NC1C=2C=CC=CC2OC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C23H26N2O6/c1-23(2,3)31-22(29)24-16(21(27)28)12-13-19(26)25-20-14-8-4-6-10-17(14)30-18-11-7-5-9-15(18)20/h4-11,16,20H,12-13H2,1-3H3,(H,24,29)(H,25,26)(H,27,28)/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HOIIDGIJEPOSLL-INIZCTEOSA-N | CAS Common Chemistry |
| Name | N2-[(1,1-Dimethylethoxy)carbonyl]-N-9H-xanthen-9-yl-L-glutamine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 120.94000000000001 Ų | RDKit |
| LogP | 4.800700000000003 | RDKit |
| Molar Refractivity | 116.42440000000006 | RDKit |
