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Molecule
(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
Identifiers
CAS Registry Number
215190-23-1
SMILES
O=C(O)[C@@H](CC=Cc1ccccc1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
ZFMHHKMOLFNMMV-XMMPIXPASA-N
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
Names and Synonyms
- (2R)-2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-5-Phenyl-4-Pentenoic Acid Synonym
- 4-Pentenoic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-5-phenyl-, (2R)- Synonym
- (2R)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-5-phenyl-4-pentenoic acid Synonym
- (R)-2-(Fmoc-amino)-5-phenyl-4-pentenoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 413.47 g/mol | CAS Common Chemistry |
| 413.4730000000001 g/mol | RDKit | |
| 413.473 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 |
| 5.2862 | RDKit | |
| Molar Refractivity | 121.25360000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 413.162708216 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
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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 = 413.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H23NO4.
