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3-Cyano-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-D-Phenylalanine
CAS: 205526-37-0 | C25H20N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
205526-37-0
Molecular Formula:
C25H20N2O4
Molecular Mass:
412.45 g/mol
Names and Synonyms:
3-Cyano-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-D-Phenylalanine
D-Phenylalanine, 3-cyano-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-
3-Cyano-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-phenylalanine
Identifiers:
SMILES:
N#Cc1cccc(C[C@@H](N=C(O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1
InChI:
InChI=1S/C25H20N2O4/c26-14-17-7-5-6-16(12-17)13-23(24(28)29)27-25(30)31-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,22-23H,13,15H2,(H,27,30)(H,28,29)/t23-/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 | 412.45 g/mol | CAS Common Chemistry |
| 412.4450000000001 g/mol | RDKit | |
| 412.14230711999994 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CC(=C1)CC(NC(=O)OCC2C=3C=CC=CC3C=4C=CC=CC42)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C25H20N2O4/c26-14-17-7-5-6-16(12-17)13-23(24(28)29)27-25(30)31-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,22-23H,13,15H2,(H,27,30)(H,28,29)/t23-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CVLOUTPKZUJTGV-HSZRJFAPSA-N | CAS Common Chemistry |
| Name | 3-Cyano-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 102.91000000000001 Ų | RDKit |
| LogP | 4.297080000000002 | RDKit |
| Molar Refractivity | 116.02160000000003 | RDKit |
