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(Αr)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Benzo[B]Thiophene-3-Propanoic Acid
CAS: 177966-61-9 | C26H21NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
177966-61-9
Molecular Formula:
C26H21NO4S
Molecular Mass:
443.52 g/mol
Names and Synonyms:
(Αr)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]Benzo[B]Thiophene-3-Propanoic Acid
Benzo[b]thiophene-3-propanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αR)-
Benzo[b]thiophene-3-propanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (R)-
(αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzo[b]thiophene-3-propanoic acid
(2R)-3-(1-Benzothiophen-3-yl)-2-([[(9H-fluoren-9-yl)methoxy]carbonyl]amino)propanoic acid
Identifiers:
SMILES:
O=C(O)[C@@H](Cc1csc2ccccc12)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C26H21NO4S/c28-25(29)23(13-16-15-32-24-12-6-5-7-17(16)24)27-26(30)31-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,15,22-23H,13-14H2,(H,27,30)(H,28,29)/t23-/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 |
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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 | 443.52 g/mol | CAS Common Chemistry |
| 443.5240000000002 g/mol | RDKit | |
| 443.119129152 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4=CSC=5C=CC=CC54 | CAS Common Chemistry |
| InChI | InChI=1S/C26H21NO4S/c28-25(29)23(13-16-15-32-24-12-6-5-7-17(16)24)27-26(30)31-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,15,22-23H,13-14H2,(H,27,30)(H,28,29)/t23-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BQIZNDWONIMCGM-HSZRJFAPSA-N | CAS Common Chemistry |
| Name | (αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]benzo[b]thiophene-3-propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.640100000000005 | RDKit |
| Molar Refractivity | 126.6896 | RDKit |
