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(Αr)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-2-Furanpropanoic Acid
CAS: 220497-85-8 | C22H19NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
220497-85-8
Molecular Formula:
C22H19NO5
Molecular Mass:
377.40 g/mol
Names and Synonyms:
(Αr)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-2-Furanpropanoic Acid
2-Furanpropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αR)-
(αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-furanpropanoic acid
(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(furan-2-yl)propanoic acid
Identifiers:
SMILES:
O=C(O)[C@@H](Cc1ccco1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C22H19NO5/c24-21(25)20(12-14-6-5-11-27-14)23-22(26)28-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,23,26)(H,24,25)/t20-/m1/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 |
|---|
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 | 377.40 g/mol | CAS Common Chemistry |
| 377.3960000000001 g/mol | RDKit | |
| 377.12632270800003 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC=4OC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H19NO5/c24-21(25)20(12-14-6-5-11-27-14)23-22(26)28-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,23,26)(H,24,25)/t20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AJXDCHXGNUFBRC-HXUWFJFHSA-N | CAS Common Chemistry |
| Name | (αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-furanpropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 92.26 Ų | RDKit |
| LogP | 4.018400000000002 | RDKit |
| Molar Refractivity | 103.57260000000004 | RDKit |
