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1-(2-Propen-1-Yl) Hydrogen N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Glutamate
CAS: 144120-54-7 | C23H23NO6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
144120-54-7
Molecular Formula:
C23H23NO6
Molecular Mass:
409.44 g/mol
Names and Synonyms:
1-(2-Propen-1-Yl) Hydrogen N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Glutamate
L-Glutamic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 1-(2-propen-1-yl) ester
L-Glutamic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 1-(2-propenyl) ester
1-(2-Propen-1-yl) hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-glutamate
(4S)-4-(9H-Fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-prop-2-enoxypentanoic acid
Identifiers:
SMILES:
C=CCOC(=O)[C@H](CCC(=O)O)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C23H23NO6/c1-2-13-29-22(27)20(11-12-21(25)26)24-23(28)30-14-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h2-10,19-20H,1,11-14H2,(H,24,28)(H,25,26)/t20-/m0/s1
Key Properties
Melting Point
118-119 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 409.44 g/mol | CAS Common Chemistry |
| 409.4380000000001 g/mol | RDKit | |
| 409.15253745600006 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)OCC=C)CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C23H23NO6/c1-2-13-29-22(27)20(11-12-21(25)26)24-23(28)30-14-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h2-10,19-20H,1,11-14H2,(H,24,28)(H,25,26)/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ORKKMGRINLTBPC-FQEVSTJZSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C | CAS Common Chemistry |
| Name | 1-(2-Propen-1-yl) hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-glutamate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.42000000000002 Ų | RDKit |
| LogP | 3.6921000000000017 | RDKit |
| Molar Refractivity | 111.55060000000005 | RDKit |
