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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-S-(9H-Fluoren-9-Ylmethyl)-L-Cysteine
CAS: 84888-35-7 · C22H25NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84888-35-7
- Molecular Formula
- C22H25NO4S
- Molecular Mass
- 399.51 g/mol
Identifiers
CAS Registry Number
84888-35-7
SMILES
CC(C)(C)OC(O)=N[C@@H](CSCC1c2ccccc2-c2ccccc21)C(=O)O
InChI Key
AIZZGGDXFGAYMR-IBGZPJMESA-N
InChI
InChI=1S/C22H25NO4S/c1-22(2,3)27-21(26)23-19(20(24)25)13-28-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-S-(9H-Fluoren-9-Ylmethyl)-L-Cysteine Systematic Name
- L-Cysteine, N-[(1,1-dimethylethoxy)carbonyl]-S-(9H-fluoren-9-ylmethyl)- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-S-(9H-fluoren-9-ylmethyl)-L-cysteine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 399.51 g/mol | CAS Common Chemistry |
| 399.5120000000001 g/mol | RDKit | |
| 399.512 g/mol | RDKit | |
| 399.505 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CSCC1C=2C=CC=CC2C=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C22H25NO4S/c1-22(2,3)27-21(26)23-19(20(24)25)13-28-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AIZZGGDXFGAYMR-IBGZPJMESA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-S-(9H-fluoren-9-ylmethyl)-L-cysteine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 4.714400000000003 | RDKit |
| 4.7144 | RDKit | |
| 4.43 | chempirical lib | |
| Molar Refractivity | 113.37160000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 399.15042927999997 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 |
|---|
200 ppm
180
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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 = 399.51 g/mol. Edit any field — others recompute live.
