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(Αs)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-Thiazolepropanoic Acid
CAS: 205528-32-1 | C21H18N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
205528-32-1
Molecular Formula:
C21H18N2O4S
Molecular Mass:
394.45 g/mol
Names and Synonyms:
(Αs)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-Thiazolepropanoic Acid
4-Thiazolepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αS)-
4-Thiazolepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (S)-
(αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-thiazolepropanoic acid
(S)-2-(N-Fmoc-amino)-3-(thiazol-4-yl)propanoic acid
Identifiers:
SMILES:
O=C(O)[C@H](Cc1cscn1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C21H18N2O4S/c24-20(25)19(9-13-11-28-12-22-13)23-21(26)27-10-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,11-12,18-19H,9-10H2,(H,23,26)(H,24,25)/t19-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 394.45 g/mol | CAS Common Chemistry |
| 394.4520000000001 g/mol | RDKit | |
| 394.09872805599997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)OCC1C=2C=CC=CC2C=3C=CC=CC31)CC=4N=CSC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H18N2O4S/c24-20(25)19(9-13-11-28-12-22-13)23-21(26)27-10-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,11-12,18-19H,9-10H2,(H,23,26)(H,24,25)/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LSBAZFASKHLHKB-IBGZPJMESA-N | CAS Common Chemistry |
| Name | (αS)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-thiazolepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 92.01 Ų | RDKit |
| LogP | 3.8819000000000026 | RDKit |
| Molar Refractivity | 106.97860000000003 | RDKit |
