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MSPG

CAT: 0931-T23032-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T23032-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
169209-64-7
Target
Others, Amino Acids and Derivatives
Related Pathways
Metabolism, Others
Bioactivity
MGlu receptor antagonist
Smiles
C(C(O)=O)(C)(N)C1=CC=C(S(=O)(=O)O)C=C1
Molecular Formula
C9H11NO5S
Molecular Weight
245.25
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Amino-2-(4-sulfophenyl)propanoic acid
CAS Number169209-64-7
PubChem CID3964410
IUPAC Name2-amino-2-(4-sulfophenyl)propanoic acid
Molecular FormulaC9H11NO5S
Molecular Weight245.25
XLogP-2.8
Topological Polar Surface Area126
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity366
SMILES
CC(C1=CC=C(C=C1)S(=O)(=O)O)(C(=O)O)N
InChI
InChI=1S/C9H11NO5S/c1-9(10,8(11)12)6-2-4-7(5-3-6)16(13,14)15/h2-5H,10H2,1H3,(H,11,12)(H,13,14,15)
InChIKey
MVDSFPIEJILRME-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Amino-2-(4-sulfophenyl)propanoic acid
CAS: 169209-64-7
CID: 3964410
Formula: C9H11NO5S
MW: 245.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight245.25
XLogP3-2.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass245.03579362
Monoisotopic Mass245.03579362
Topological Polar Surface Area126 Ų
Heavy Atom Count16
Formal Charge0
Complexity366
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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