Basic information
- CAS
29913-84-6- Standard SMILES
CSC(C)(C)[C@@H](N)C(=O)O- InChIKey
XSMLYGQTOGLZDA-BYPYZUCNSA-N- Molecular formula
- C6H13NO2S
- Average molar mass
- 163.24 g/mol
- Monoisotopic mass
- 163.06669966
Names & identifiers
- Preferred name
- D-Valine, 3-(methylthio)-
- IUPAC
- (2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid
- English name
- S-Methyl-D-penicillaMine
- Molecular formula
- C6H13NO2S
- Molecular weight
- 163.24
Names & synonyms
S-Methyl-D-penicillamine29913-84-6D-Valine, 3-(methylthio)-DTXSID50184026RefChem:336594DTXCID60106517(2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid(2S)-2-amino-3-methyl-3-(methylsulfanyl)butanoic acid3-(Methylthio)-D-valine; S-Methylpenicillamine;3-(Methylsulfanyl)-D-valineSCHEMBL7418366CHEMBL3544554
Show more names
Rasagiline Monomer
XSMLYGQTOGLZDA-BYPYZUCNSA-NHY-W704772DB-231774(S)-2-Amino-3-methyl-3-(methylthio)butanoic acid
Database identifiers
- CAS
29913-84-6- PubChem CID
- 10329618
- DTXSID
DTXSID50184026- ChEMBL
CHEMBL3544554- Nikkaji
- J612.616B
Properties
Computed structural properties
- XLogP
- -2.1
- Topological polar surface area
- 88.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Melting point
- 281 · 281-282 °C
- Boiling point
- 278.5 · 278.5±35.0 °C(Predicted)
- Density
- 1.163 · 1.163±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Aqueous Base (Slightly), Water (Slightly)
- form
- Solid
- pka
- 2.13 · 2.13±0.12(Predicted)
- color
- White to Off-White
Chemistry & industry
Applications
UsesS-Methyl-D-penicillamine is a biochemical transformed metabolite of D-Penicillamine (P223000). Studies show that elevated levels of S-Methyl-D-penicillamine were excreted in the urine of patients with Parkinson''s and Motor Neuron Disease patients.
Suppliers10 total
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
南京合巨药业有限公司025-57027686 17372956142 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
1 records
Compound notes
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