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N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-3-Nitro-L-Phenylalanine
CAS: 206060-42-6 | C24H20N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
206060-42-6
Molecular Formula:
C24H20N2O6
Molecular Mass:
432.43 g/mol
Names and Synonyms:
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-3-Nitro-L-Phenylalanine
L-Phenylalanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-nitro-
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-nitro-L-phenylalanine
Identifiers:
SMILES:
O=C(O)[C@H](Cc1cccc([N+](=O)[O-])c1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C24H20N2O6/c27-23(28)22(13-15-6-5-7-16(12-15)26(30)31)25-24(29)32-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,25,29)(H,27,28)/t22-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 432.43 g/mol | CAS Common Chemistry |
| 432.4320000000002 g/mol | RDKit | |
| 432.13213636 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC=4C=CC=C(C4)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C24H20N2O6/c27-23(28)22(13-15-6-5-7-16(12-15)26(30)31)25-24(29)32-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,25,29)(H,27,28)/t22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UDIZJKKIJYRJIN-QFIPXVFZSA-N | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-nitro-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 122.26 Ų | RDKit |
| LogP | 4.333600000000003 | RDKit |
| Molar Refractivity | 117.96100000000001 | RDKit |
