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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
Names and Synonyms:
S-(Carboxymethyl)Cysteine
Cysteine, S-(carboxymethyl)-
Alanine, 3-[(carboxymethyl)thio]-, DL-
DL-Cysteine, S-(carboxymethyl)-
S-(Carboxymethyl)cysteine
DL-3-(Carboxymethylthio)alanine
S-(Carboxymethyl)-(RS)-cysteine
S-(Carboxymethyl)-DL-cysteine
5-Amino-3-thiadihexanoic acid
NSC 68427
1-Carboxy-2-carboxymethylmercaptoethyl amine
2-Amino-3-[(carboxymethyl)sulfanyl]propanoic acid
2-Amino-3-carboxymethylsulfanyl-propionic acid
2-Amino-3-((carboxymethyl)thio)propanoic acid
Identifiers:
SMILES:
NC(CSCC(=O)O)C(=O)O
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)
Key Properties
Melting Point
175-176 °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 | 179.20 g/mol | CAS Common Chemistry |
| 179.197 g/mol | RDKit | |
| 179.025228768 g/mol | RDKit | |
| 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 |
| LogP | -0.7838999999999998 | RDKit |
| Molar Refractivity | 40.57200000000001 | RDKit |
