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(Αs)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-2,3-Dihydro-1H-Indene-2-Acetic Acid
CAS: 205526-39-2 | C26H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
205526-39-2
Molecular Formula:
C26H23NO4
Molecular Mass:
413.47 g/mol
Names and Synonyms:
(Αs)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-2,3-Dihydro-1H-Indene-2-Acetic Acid
1H-Indene-2-acetic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-2,3-dihydro-, (αS)-
1H-Indene-2-acetic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-2,3-dihydro-, (S)-
(αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2,3-dihydro-1H-indene-2-acetic acid
Identifiers:
SMILES:
O=C(O)[C@@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C1Cc2ccccc2C1
InChI:
InChI=1S/C26H23NO4/c28-25(29)24(18-13-16-7-1-2-8-17(16)14-18)27-26(30)31-15-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h1-12,18,23-24H,13-15H2,(H,27,30)(H,28,29)/t24-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 | 413.47 g/mol | CAS Common Chemistry |
| 413.4730000000002 g/mol | RDKit | |
| 413.162708216 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)C4CC=5C=CC=CC5C4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H23NO4/c28-25(29)24(18-13-16-7-1-2-8-17(16)14-18)27-26(30)31-15-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h1-12,18,23-24H,13-15H2,(H,27,30)(H,28,29)/t24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PLYYQWWELYJSEB-DEOSSOPVSA-N | CAS Common Chemistry |
| Name | (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2,3-dihydro-1H-indene-2-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 4.597700000000004 | RDKit |
| Molar Refractivity | 118.50060000000003 | RDKit |
