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S-Trityl-L-Cysteine
CAS: 2799-07-7 | C22H21NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2799-07-7
Molecular Formula:
C22H21NO2S
Molecular Mass:
363.48 g/mol
Names and Synonyms:
S-Trityl-L-Cysteine
L-Cysteine, S-(triphenylmethyl)-
Alanine, 3-(tritylthio)-, L-
S-(Triphenylmethyl)-L-cysteine
S-Trityl-L-cysteine
NSC 83265
3-Tritylthio-L-alanine
Tritylthioalanine
S-Tritylcysteine
S-Trityl-(R)-cysteine
(2R)-2-Amino-3-[(triphenylmethyl)thio]propanoic acid
(2R)-2-Azaniumyl-3-tritylsulfanylpropanoate
(2R)-2-Amino-3-[(triphenylmethyl)sulfanyl]propanoic acid
Identifiers:
SMILES:
N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChI:
InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1
Key Properties
Melting Point
182 °C (decomp)
CAS Common Chemistry
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 |
|---|
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 | 363.48 g/mol | CAS Common Chemistry |
| 363.4820000000001 g/mol | RDKit | |
| 363.12929991199996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CSC(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DLMYFMLKORXJPO-FQEVSTJZSA-N | CAS Common Chemistry |
| Melting Point | 182 °C (decomp) | CAS Common Chemistry |
| Name | S-Trityl-L-cysteine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 4.123600000000002 | RDKit |
| Molar Refractivity | 107.27720000000004 | RDKit |
