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Molecule
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
Identifiers
CAS Registry Number
19746-37-3
SMILES
CC(O)=NCSC[C@H](N=C(O)OC(C)(C)C)C(=O)O
InChI Key
HLCTYBOTPCIHTG-QMMMGPOBSA-N
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
Names and Synonyms
- S-[(Acetylamino)Methyl]-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Cysteine Systematic Name
- Alanine, 3-[(acetamidomethyl)thio]-N-carboxy-, N-tert-butyl ester, L- Synonym
- S-[(Acetylamino)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-cysteine Synonym
- N-tert-Butoxycarbonyl-S-(acetamidomethyl)-L-cysteine Synonym
- L-Cysteine, S-[(acetylamino)methyl]-N-[(1,1-dimethylethoxy)carbonyl]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.36 g/mol | CAS Common Chemistry |
| 292.357 g/mol | RDKit | |
| 292.35 g/mol | chempirical lib | |
| 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 |
| 111.71 Ų | RDKit | |
| LogP | 1.8357999999999999 | RDKit |
| 1.8358 | RDKit | |
| Molar Refractivity | 75.38840000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 292.10929274 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 |
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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 = 292.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20N2O5S.
