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S-Methyl-D-penicillamine

CAT: 0572-TRC-M326675-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M326675-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
29913-84-6
Synonyms
3-(Methylthio)-D-valine; S-Methylpenicillamine;
Hazard Statement
May cause long lasting harmful effects to aquatic life.
Smiles
CC(C)([C@H](C(=O)O)N)SC
Molecular Formula
C6H13NO2S
Molecular Weight
163.24
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

D-Valine, 3-(methylthio)-
CAS Number29913-84-6
PubChem CID10329618
IUPAC Name(2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid
Molecular FormulaC6H13NO2S
Molecular Weight163.24
XLogP-2.1
Topological Polar Surface Area88.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count10
Formal Charge0
Complexity136
SMILES
CC(C)([C@H](C(=O)O)N)SC
InChI
InChI=1S/C6H13NO2S/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m0/s1
InChIKey
XSMLYGQTOGLZDA-BYPYZUCNSA-N
Chemical Structure
2D Structure
2D structure of D-Valine, 3-(methylthio)-
CAS: 29913-84-6
CID: 10329618
Formula: C6H13NO2S
MW: 163.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight163.24
XLogP3-2.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass163.06669983
Monoisotopic Mass163.06669983
Topological Polar Surface Area88.6 Ų
Heavy Atom Count10
Formal Charge0
Complexity136
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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