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(2R)-2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-5-Phenyl-4-Pentenoic Acid
CAS: 215190-23-1 | C26H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
215190-23-1
Molecular Formula:
C26H23NO4
Molecular Mass:
413.47 g/mol
Names and Synonyms:
(2R)-2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-5-Phenyl-4-Pentenoic Acid
4-Pentenoic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-5-phenyl-, (2R)-
(2R)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-5-phenyl-4-pentenoic acid
(R)-2-(Fmoc-amino)-5-phenyl-4-pentenoic acid
Identifiers:
SMILES:
O=C(O)[C@@H](CC=Cc1ccccc1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C26H23NO4/c28-25(29)24(16-8-11-18-9-2-1-3-10-18)27-26(30)31-17-23-21-14-6-4-12-19(21)20-13-5-7-15-22(20)23/h1-15,23-24H,16-17H2,(H,27,30)(H,28,29)/t24-/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 | 413.47 g/mol | CAS Common Chemistry |
| 413.4730000000001 g/mol | RDKit | |
| 413.162708216 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC=CC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H23NO4/c28-25(29)24(16-8-11-18-9-2-1-3-10-18)27-26(30)31-17-23-21-14-6-4-12-19(21)20-13-5-7-15-22(20)23/h1-15,23-24H,16-17H2,(H,27,30)(H,28,29)/t24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFMHHKMOLFNMMV-XMMPIXPASA-N | CAS Common Chemistry |
| Name | (2R)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-5-phenyl-4-pentenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.2862000000000045 | RDKit |
| Molar Refractivity | 121.25360000000002 | RDKit |
