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Molecule
3-[(2,4-Dinitrophenyl)Amino]-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Alanine
CAS: 140430-54-2 · C24H20N4O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 140430-54-2
- Molecular Formula
- C24H20N4O8
- Molecular Mass
- 492.44 g/mol
Identifiers
CAS Registry Number
140430-54-2
SMILES
O=C(O)[C@H](CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
GLJCJFFDYXFRQX-NRFANRHFSA-N
InChI
InChI=1S/C24H20N4O8/c29-23(30)21(12-25-20-10-9-14(27(32)33)11-22(20)28(34)35)26-24(31)36-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,25H,12-13H2,(H,26,31)(H,29,30)/t21-/m0/s1
Names and Synonyms
- 3-[(2,4-Dinitrophenyl)Amino]-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Alanine Synonym
- L-Alanine, 3-[(2,4-dinitrophenyl)amino]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]- Synonym
- 3-[(2,4-Dinitrophenyl)amino]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 492.44 g/mol | CAS Common Chemistry |
| 492.44400000000024 g/mol | RDKit | |
| 492.444 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CNC4=CC=C(C=C4N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C24H20N4O8/c29-23(30)21(12-25-20-10-9-14(27(32)33)11-22(20)28(34)35)26-24(31)36-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,25H,12-13H2,(H,26,31)(H,29,30)/t21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GLJCJFFDYXFRQX-NRFANRHFSA-N | CAS Common Chemistry |
| Name | 3-[(2,4-Dinitrophenyl)amino]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 177.43 Ų | RDKit |
| 167.75 Ų | chempirical lib | |
| LogP | 4.111200000000003 | RDKit |
| 4.1112 | RDKit | |
| Molar Refractivity | 129.40109999999996 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 492.12811359999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 492.44 g/mol. Edit any field — others recompute live.
