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S-(Carboxymethyl)Cysteine
CAS: 2387-59-9 | C5H9NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2387-59-9
- Molecular Formula
- C5H9NO4S
- Molecular Mass
- 179.20 g/mol
Identifiers
CAS Registry Number
2387-59-9
SMILES
NC(CSCC(=O)O)C(=O)O
InChI Key
GBFLZEXEOZUWRN-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
Names and Synonyms
- S-(Carboxymethyl)Cysteine Common Name
- Cysteine, S-(carboxymethyl)- Synonym
- Alanine, 3-[(carboxymethyl)thio]-, DL- Synonym
- DL-Cysteine, S-(carboxymethyl)- Synonym
- S-(Carboxymethyl)cysteine Synonym
- DL-3-(Carboxymethylthio)alanine Synonym
- S-(Carboxymethyl)-(RS)-cysteine Synonym
- S-(Carboxymethyl)-DL-cysteine Synonym
- 5-Amino-3-thiadihexanoic acid Synonym
- NSC 68427 Synonym
- 1-Carboxy-2-carboxymethylmercaptoethyl amine Synonym
- 2-Amino-3-[(carboxymethyl)sulfanyl]propanoic acid Synonym
- 2-Amino-3-carboxymethylsulfanyl-propionic acid Synonym
- 2-Amino-3-((carboxymethyl)thio)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.20 g/mol | CAS Common Chemistry |
| 179.197 g/mol | RDKit | |
| 179.19 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CSCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=GBFLZEXEOZUWRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-176 °C | CAS Common Chemistry |
| Name | S-(Carboxymethyl)cysteine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.62000000000002 Ų | RDKit |
| 100.62 Ų | RDKit | |
| LogP | -0.7838999999999998 | RDKit |
| -0.7839 | RDKit | |
| Molar Refractivity | 40.57200000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 179.025228768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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.
