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Molecule
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-3-Nitro-D-Phenylalanine
CAS: 478183-71-0 · C24H20N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 478183-71-0
- Molecular Formula
- C24H20N2O6
- Molecular Mass
- 432.43 g/mol
Identifiers
CAS Registry Number
478183-71-0
SMILES
O=C(O)[C@@H](Cc1cccc([N+](=O)[O-])c1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
UDIZJKKIJYRJIN-JOCHJYFZSA-N
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-/m1/s1
Names and Synonyms
- N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-3-Nitro-D-Phenylalanine Synonym
- D-Phenylalanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-nitro- Synonym
- N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-nitro-D-phenylalanine Synonym
- 989: PN: WO2006135786 PAGE: 71 claimed sequence Synonym
- 282: PN: US20070042401 PAGE: 38 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.43 g/mol | CAS Common Chemistry |
| 432.4320000000002 g/mol | RDKit | |
| 432.432 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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UDIZJKKIJYRJIN-JOCHJYFZSA-N | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-nitro-D-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 |
| 117.42 Ų | chempirical lib | |
| LogP | 4.333600000000003 | RDKit |
| 4.3336 | RDKit | |
| Molar Refractivity | 117.96100000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 432.13213636 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 432.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H20N2O6.
