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Molecule
(Αr)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-Thiazolepropanoic Acid
CAS: 205528-33-2 · C21H18N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 205528-33-2
- Molecular Formula
- C21H18N2O4S
- Molecular Mass
- 394.45 g/mol
Identifiers
CAS Registry Number
205528-33-2
SMILES
O=C(O)[C@@H](Cc1cscn1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
LSBAZFASKHLHKB-LJQANCHMSA-N
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-/m1/s1
Names and Synonyms
- (Αr)-Α-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-4-Thiazolepropanoic Acid Synonym
- 4-Thiazolepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αR)- Synonym
- 4-Thiazolepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (R)- Synonym
- (αR)-α-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-thiazolepropanoic acid Synonym
- (R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(thiazol-4-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.45 g/mol | CAS Common Chemistry |
| 394.4520000000001 g/mol | RDKit | |
| 394.452 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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LSBAZFASKHLHKB-LJQANCHMSA-N | CAS Common Chemistry |
| Name | (αR)-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 |
| 91.48 Ų | chempirical lib | |
| LogP | 3.8819000000000026 | RDKit |
| 3.8819 | RDKit | |
| Molar Refractivity | 106.97860000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| Exact Mass | 394.09872805599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 394.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H18N2O4S.
