S-(Carboxymethyl)cysteine

HCID 1080
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Basic information

CAS
2387-59-9
Standard SMILES
NC(CSCC(=O)O)C(=O)O
InChIKey
GBFLZEXEOZUWRN-UHFFFAOYSA-N
Molecular formula
C5H9NO4S
Average molar mass
179.2 g/mol
Monoisotopic mass
179.02522877

Overview

See also: Carbocysteine (annotation moved to).

Names & identifiers

Preferred name
S-(Carboxymethyl)cysteine
IUPAC
2-amino-3-(carboxymethylsulfanyl)propanoic acid

Names & synonyms

25390-17-4S-(Carboxymethyl)cysteine5-Amino-3-thiadihexanoic acidCarbocysteine, DL-S-(Carboxymethyl)-(RS)-cysteineDL-3-(Carboxymethylthio)alanine4252LRM78QCarbocysteine dl-RefChem:1098234246-934-4(RS)-Carbocisteine2387-59-9
Show more names
S-CarboxymethylcysteineS-(Carboxymethyl)-DL-cysteine2-amino-3-[(carboxymethyl)sulfanyl]propanoic acidThiodrilL-Carboxymethylcysteine1-CarboxymethylcysteineCarboxymethylcysteine2-Amino-3-(carboxymethylthio)propionic acid

Database identifiers

CAS
2387-59-9、25390-17-4、638-23-3
PubChem CID
1080
DTXSID
DTXSID9022738
ChEMBL
CHEMBL1447969
UNII
4252LRM78Q
EC Number
246-934-4
Nikkaji
J1.028.091E

Properties

Computed structural propertiesFilling in

XLogP
-3.1
Topological polar surface area
126 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
6
Rotatable bonds
5
Heavy atoms
11

Experimental & physicochemical properties

DrugsPharmaceuticals
Melting Point204 - 207 °C
Physical DescriptionSolid
Collision Cross Section137.1 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Related reactions

2 records
New reaction record

Compound notes

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