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Molecule
(Βs)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-Nitrobenzenebutanoic Acid
CAS: 270062-88-9 · C25H22N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 270062-88-9
- Molecular Formula
- C25H22N2O6
- Molecular Mass
- 446.46 g/mol
Identifiers
CAS Registry Number
270062-88-9
SMILES
O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
HBORLQMDGYDDBJ-KRWDZBQOSA-N
InChI
InChI=1S/C25H22N2O6/c28-24(29)14-17(13-16-9-11-18(12-10-16)27(31)32)26-25(30)33-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23H,13-15H2,(H,26,30)(H,28,29)/t17-/m0/s1
Names and Synonyms
- (Βs)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-Nitrobenzenebutanoic Acid Systematic Name
- Benzenebutanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-nitro-, (βS)- Synonym
- (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-nitrobenzenebutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.46 g/mol | CAS Common Chemistry |
| 446.4590000000002 g/mol | RDKit | |
| 446.459 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(CC(=O)O)CC4=CC=C(C=C4)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C25H22N2O6/c28-24(29)14-17(13-16-9-11-18(12-10-16)27(31)32)26-25(30)33-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23H,13-15H2,(H,26,30)(H,28,29)/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HBORLQMDGYDDBJ-KRWDZBQOSA-N | CAS Common Chemistry |
| Name | (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-nitrobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 122.26 Ų | RDKit |
| 117.42 Ų | chempirical lib | |
| LogP | 4.7237000000000045 | RDKit |
| 4.7237 | RDKit | |
| Molar Refractivity | 122.57800000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 446.147786424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 446.46 g/mol. Edit any field — others recompute live.
