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(Βr)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Benzenepentanoic Acid
CAS: 269398-87-0 | C26H25NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
269398-87-0
Molecular Formula:
C26H25NO4
Molecular Mass:
415.49 g/mol
Names and Synonyms:
(Βr)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Benzenepentanoic Acid
Benzenepentanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (βR)-
(βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzenepentanoic acid
(R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-5-phenylpentanoic acid
Identifiers:
SMILES:
O=C(O)C[C@@H](CCc1ccccc1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C26H25NO4/c28-25(29)16-19(15-14-18-8-2-1-3-9-18)27-26(30)31-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,19,24H,14-17H2,(H,27,30)(H,28,29)/t19-/m1/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 | 415.49 g/mol | CAS Common Chemistry |
| 415.48900000000015 g/mol | RDKit | |
| 415.17835828 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(NC(=O)OCC1C=2C=CC=CC2C=3C=CC=CC31)CCC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H25NO4/c28-25(29)16-19(15-14-18-8-2-1-3-9-18)27-26(30)31-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,19,24H,14-17H2,(H,27,30)(H,28,29)/t19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FYJRCXFXXJMPFO-LJQANCHMSA-N | CAS Common Chemistry |
| Name | (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzenepentanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.205600000000005 | RDKit |
| Molar Refractivity | 120.54060000000003 | RDKit |
