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N2-[(Phenylmethoxy)Carbonyl]-N-(Triphenylmethyl)-L-Glutamine
CAS: 132388-60-4 | C32H30N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132388-60-4
Molecular Formula:
C32H30N2O5
Molecular Mass:
522.60 g/mol
Names and Synonyms:
N2-[(Phenylmethoxy)Carbonyl]-N-(Triphenylmethyl)-L-Glutamine
L-Glutamine, N2-[(phenylmethoxy)carbonyl]-N-(triphenylmethyl)-
N2-[(Phenylmethoxy)carbonyl]-N-(triphenylmethyl)-L-glutamine
(2S)-5-Oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoic acid
Identifiers:
SMILES:
O=C(O)[C@H](CCC(O)=NC(c1ccccc1)(c1ccccc1)c1ccccc1)N=C(O)OCc1ccccc1
InChI:
InChI=1S/C32H30N2O5/c35-29(22-21-28(30(36)37)33-31(38)39-23-24-13-5-1-6-14-24)34-32(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28H,21-23H2,(H,33,38)(H,34,35)(H,36,37)/t28-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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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 | 522.60 g/mol | CAS Common Chemistry |
| 522.6010000000002 g/mol | RDKit | |
| 522.21547206 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCC(=O)NC(C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C32H30N2O5/c35-29(22-21-28(30(36)37)33-31(38)39-23-24-13-5-1-6-14-24)34-32(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28H,21-23H2,(H,33,38)(H,34,35)(H,36,37)/t28-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MYOAIKMOWHPBQS-NDEPHWFRSA-N | CAS Common Chemistry |
| Name | N2-[(Phenylmethoxy)carbonyl]-N-(triphenylmethyl)-L-glutamine | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 111.71000000000001 Ų | RDKit |
| LogP | 6.299200000000005 | RDKit |
| Molar Refractivity | 151.22439999999975 | RDKit |
