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(Βr)-4-Bromo-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Benzenepropanoic Acid
CAS: 220498-04-4 | C24H20BrNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
220498-04-4
Molecular Formula:
C24H20BrNO4
Molecular Mass:
466.33 g/mol
Names and Synonyms:
(Βr)-4-Bromo-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Benzenepropanoic Acid
Benzenepropanoic acid, 4-bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (βR)-
(βR)-4-Bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenepropanoic acid
Identifiers:
SMILES:
O=C(O)C[C@@H](N=C(O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1
InChI:
InChI=1S/C24H20BrNO4/c25-16-11-9-15(10-12-16)22(13-23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 466.33 g/mol | CAS Common Chemistry |
| 466.3310000000001 g/mol | RDKit | |
| 465.05757022 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C4=CC=C(Br)C=C4)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C24H20BrNO4/c25-16-11-9-15(10-12-16)22(13-23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GVCLAQFMSVKNKH-JOCHJYFZSA-N | CAS Common Chemistry |
| Name | (βR)-4-Bromo-β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]benzenepropanoic acid | 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 | 5.708000000000005 | RDKit |
| Molar Refractivity | 118.87260000000003 | RDKit |
