Guanidinoethylmercaptosuccinic acid
Basic information
- CAS
77482-44-1- Standard SMILES
NC(N)=NCCS[C@@H](CC(=O)O)C(=O)O- InChIKey
VKVCLXDFOQQABP-BYPYZUCNSA-N- Molecular formula
- C7H13N3O4S
- Average molar mass
- 235.26 g/mol
- Monoisotopic mass
- 235.06267708
Names & identifiers
- Preferred name
- Guanidinoethylmercaptosuccinic acid
- IUPAC
- (2S)-2-[2-(diaminomethylideneamino)ethylsulfanyl]butanedioic acid
- English name
- 2-Guanidinoethylmercaptosuccinic acid
- Molecular formula
- C7H13N3O4S
- Molecular weight
- 235.26
Names & synonyms
guanidinoethylmercaptosuccinic acidDTXSID90868439RefChem:782873Butanedioic acid, ((2-((aminoiminomethyl)amino)ethyl)thio)-DTXCID60816548(2S)-2-((2-((diaminomethylidene)amino)ethyl)sulfanyl)butanedioic acid77482-44-1GEMSA(2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACIDGEM1h8lSCHEMBL601714
Show more names
2-Guanidinoethylthiosuccinic acidGUANIDINOETHYLMERCAPTO-SUCCINIC ACID2-(2-Guanidinoethylthio)succinic acid2-Guanidinoethylmercaptosuccinic acid2-[(2-Guanidinoethyl)thio]succinic acid(2-Guanidinoethylthio)succinic acid, GEMSA(2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID 99+%2-Guanidinoethylmercaptosuccinic acid (GEMSA)2-[(2-carbaMiMidaMidoethyl)sulfanyl]succinicacid
DB04489NS00069004Q27095261(2S)-2-[(2-carbamimidamidoethyl)sulfanyl]butanedioic acid2-GUANIDINOETHYLTHIO)SUCCINIC ACID; GUANIDINOETHYL MERCAPTOSUCCINIC ACID; GEMSA
Database identifiers
- CAS
77482-44-1- PubChem CID
- 446018
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 265
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 180 °C · ~180 °C (dec.)
- Boiling point
- 412.877 · 412.877±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.598 · 1.598±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in DMSO
- form
- White solid
- pka
- 3.483 · 3.483±0.23(predicted)
- color
- white
- Water Solubility
- water: soluble
- InChI
- 1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)
- InChIKey
- VKVCLXDFOQQABP-UHFFFAOYSA-N
- SMILES
- S(C(CC(=O)O)C(=O)O)CCN=C(N)N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesGEMSA is a potent inhibitor of enkephalin convertase (Ki=8.8 nM). GEMSA elicites analgesia[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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