Back to Search
Molecule
N-Phthaloyl-L-Glutamine
CAS: 3343-29-1 · C13H12N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3343-29-1
- Molecular Formula
- C13H12N2O5
- Molecular Mass
- 276.25 g/mol
Identifiers
CAS Registry Number
3343-29-1
SMILES
N=C(O)CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChI Key
JMKLVQRQCLMCIN-VIFPVBQESA-N
InChI
InChI=1S/C13H12N2O5/c14-10(16)6-5-9(13(19)20)15-11(17)7-3-1-2-4-8(7)12(15)18/h1-4,9H,5-6H2,(H2,14,16)(H,19,20)/t9-/m0/s1
Names and Synonyms
- N-Phthaloyl-L-Glutamine Common Name
- 2H-Isoindole-2-acetic acid, α-(3-amino-3-oxopropyl)-1,3-dihydro-1,3-dioxo-, (αS)- Synonym
- Glutaramic acid, 2-phthalimido-, L- Synonym
- 2H-Isoindole-2-acetic acid, α-(3-amino-3-oxopropyl)-1,3-dihydro-1,3-dioxo-, (S)- Synonym
- (αS)-α-(3-Amino-3-oxopropyl)-1,3-dihydro-1,3-dioxo-2H-isoindole-2-acetic acid Synonym
- N-Phthalylglutamine Synonym
- N-Phthaloyl-L-glutamine Synonym
- NSC 88735 Synonym
- 2H-Isoindole-2-acetic acid α-(3-amino-3-oxopropyl)-1,3-dihydro-1,3-dioxo-, (αS)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.25 g/mol | CAS Common Chemistry |
| 276.24800000000005 g/mol | RDKit | |
| 276.248 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N1C(=O)C=2C=CC=CC2C1=O)CCC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O5/c14-10(16)6-5-9(13(19)20)15-11(17)7-3-1-2-4-8(7)12(15)18/h1-4,9H,5-6H2,(H2,14,16)(H,19,20)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JMKLVQRQCLMCIN-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 163 °C | CAS Common Chemistry |
| Name | N-Phthaloyl-L-glutamine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 118.75999999999999 Ų | RDKit |
| 118.76 Ų | RDKit | |
| LogP | 1.0512699999999997 | RDKit |
| 1.0513 | RDKit | |
| Molar Refractivity | 67.95530000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 276.074621484 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 = 276.25 g/mol. Edit any field — others recompute live.
