trisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate

C11H16NNa3O9S — CID 173103869

IUPACtrisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(C)(S)[C@H](N)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.C5H11NO2S.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-5(2,9)3(6)4(7)8;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3,9H,6H2,1-2H3,(H,7,8);;;/q;;3*+1/p-3/t;3-;;;/m.1.../s1
InChIKeyUFIPRWFENJVWOG-VVGACXICSA-K
MW407.28 g/mol
LogP-14.13
Rot. Bonds7

About trisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate

trisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 173103869) has the molecular formula C11H16NNa3O9S and a molecular weight of 407.28 g/mol. Its IUPAC name is trisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID173103869
Molecular FormulaC11H16NNa3O9S
Molecular Weight407.28 g/mol
Exact Mass407.02
IUPAC Nametrisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(C)(S)[C@H](N)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.C5H11NO2S.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-5(2,9)3(6)4(7)8;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3,9H,6H2,1-2H3,(H,7,8);;;/q;;3*+1/p-3/t;3-;;;/m.1.../s1
InChIKeyUFIPRWFENJVWOG-VVGACXICSA-K
XLogP-14.13
TPSA203.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 5-14.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 23327033
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(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;manganese
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tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane
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bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane
CID 173462825
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
CID 23509131
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
sodium;2-hydroxypropane-1,2,3-tricarboxylate;thorium(4+)
CID 3056942
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CID 174833879

Frequently Asked Questions

What is the IUPAC name of trisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of trisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate (CID 173103869) is trisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for trisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for trisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate is CC(C)(S)[C@H](N)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is UFIPRWFENJVWOG-VVGACXICSA-K. The full InChI is InChI=1S/C6H8O7.C5H11NO2S.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-5(2,9)3(6)4(7)8;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3,9H,6H2,1-2H3,(H,7,8);;;/q;;3*+1/p-3/t;3-;;;/m.1.../s1.
What are the key properties of trisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate?
trisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 407.28 g/mol, XLogP of -14.13, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 173103869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).