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N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-3-Methyl-L-Phenylalanine
CAS: 211637-74-0 | C25H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
211637-74-0
Molecular Formula:
C25H23NO4
Molecular Mass:
401.46 g/mol
Names and Synonyms:
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-3-Methyl-L-Phenylalanine
L-Phenylalanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-methyl-
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-methyl-L-phenylalanine
Identifiers:
SMILES:
Cc1cccc(C[C@H](N=C(O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1
InChI:
InChI=1S/C25H23NO4/c1-16-7-6-8-17(13-16)14-23(24(27)28)26-25(29)30-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m0/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 | 401.46 g/mol | CAS Common Chemistry |
| 401.46200000000016 g/mol | RDKit | |
| 401.162708216 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC=4C=CC=C(C4)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H23NO4/c1-16-7-6-8-17(13-16)14-23(24(27)28)26-25(29)30-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NJXPSSISZLAXRE-QHCPKHFHSA-N | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-methyl-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 4.733820000000003 | RDKit |
| Molar Refractivity | 116.04360000000004 | RDKit |
