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S-[(Acetylamino)Methyl]-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Cysteine
CAS: 19746-37-3 | C11H20N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19746-37-3
Molecular Formula:
C11H20N2O5S
Molecular Mass:
292.36 g/mol
Names and Synonyms:
S-[(Acetylamino)Methyl]-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Cysteine
Alanine, 3-[(acetamidomethyl)thio]-N-carboxy-, N-tert-butyl ester, L-
S-[(Acetylamino)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-cysteine
N-tert-Butoxycarbonyl-S-(acetamidomethyl)-L-cysteine
L-Cysteine, S-[(acetylamino)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-
Identifiers:
SMILES:
CC(O)=NCSC[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C11H20N2O5S/c1-7(14)12-6-19-5-8(9(15)16)13-10(17)18-11(2,3)4/h8H,5-6H2,1-4H3,(H,12,14)(H,13,17)(H,15,16)/t8-/m0/s1
Key Properties
Melting Point
110-112 °C
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 | 292.36 g/mol | CAS Common Chemistry |
| 292.357 g/mol | RDKit | |
| 292.10929274 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CSCNC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H20N2O5S/c1-7(14)12-6-19-5-8(9(15)16)13-10(17)18-11(2,3)4/h8H,5-6H2,1-4H3,(H,12,14)(H,13,17)(H,15,16)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HLCTYBOTPCIHTG-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 110-112 °C | CAS Common Chemistry |
| Name | S-[(Acetylamino)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-cysteine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.71000000000002 Ų | RDKit |
| LogP | 1.8357999999999999 | RDKit |
| Molar Refractivity | 75.38840000000005 | RDKit |
