2-(dimethylamino)-3-methylsulfanylpropanoic acid;methanol;methyl 2-(dimethylamino)-3-methylsulfanylpropanoate

C14H32N2O5S2 — CID 160501540

IUPAC2-(dimethylamino)-3-methylsulfanylpropanoic acid;methanol;methyl 2-(dimethylamino)-3-methylsulfanylpropanoate
SMILESCO.COC(=O)C(CSC)N(C)C.CSCC(C(=O)O)N(C)C
InChIInChI=1S/C7H15NO2S.C6H13NO2S.CH4O/c1-8(2)6(5-11-4)7(9)10-3;1-7(2)5(4-10-3)6(8)9;1-2/h6H,5H2,1-4H3;5H,4H2,1-3H3,(H,8,9);2H,1H3
InChIKeyQRVRORUHTQGWPP-UHFFFAOYSA-N
MW372.55 g/mol
LogP0.43
Rot. Bonds8

About 2-(dimethylamino)-3-methylsulfanylpropanoic acid;methanol;methyl 2-(dimethylamino)-3-methylsulfanylpropanoate

2-(dimethylamino)-3-methylsulfanylpropanoic acid;methanol;methyl 2-(dimethylamino)-3-methylsulfanylpropanoate (PubChem CID 160501540) has the molecular formula C14H32N2O5S2 and a molecular weight of 372.55 g/mol. Its IUPAC name is 2-(dimethylamino)-3-methylsulfanylpropanoic acid;methanol;methyl 2-(dimethylamino)-3-methylsulfanylpropanoate.

Molecular Properties

Compound Name2-(dimethylamino)-3-methylsulfanylpropanoic acid;methanol;methyl 2-(dimethylamino)-3-methylsulfanylpropanoate
PubChem CID160501540
Molecular FormulaC14H32N2O5S2
Molecular Weight372.55 g/mol
Exact Mass372.18
IUPAC Name2-(dimethylamino)-3-methylsulfanylpropanoic acid;methanol;methyl 2-(dimethylamino)-3-methylsulfanylpropanoate
SMILESCO.COC(=O)C(CSC)N(C)C.CSCC(C(=O)O)N(C)C
InChIInChI=1S/C7H15NO2S.C6H13NO2S.CH4O/c1-8(2)6(5-11-4)7(9)10-3;1-7(2)5(4-10-3)6(8)9;1-2/h6H,5H2,1-4H3;5H,4H2,1-3H3,(H,8,9);2H,1H3
InChIKeyQRVRORUHTQGWPP-UHFFFAOYSA-N
XLogP0.43
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-3-methylsulfanylpropanoic acid;methanol;methyl 2-(dimethylamino)-3-methylsulfanylpropanoate?
The IUPAC name of 2-(dimethylamino)-3-methylsulfanylpropanoic acid;methanol;methyl 2-(dimethylamino)-3-methylsulfanylpropanoate (CID 160501540) is 2-(dimethylamino)-3-methylsulfanylpropanoic acid;methanol;methyl 2-(dimethylamino)-3-methylsulfanylpropanoate.
What is the SMILES notation for 2-(dimethylamino)-3-methylsulfanylpropanoic acid;methanol;methyl 2-(dimethylamino)-3-methylsulfanylpropanoate?
The canonical SMILES for 2-(dimethylamino)-3-methylsulfanylpropanoic acid;methanol;methyl 2-(dimethylamino)-3-methylsulfanylpropanoate is CO.COC(=O)C(CSC)N(C)C.CSCC(C(=O)O)N(C)C.
What is the InChIKey of 2-(dimethylamino)-3-methylsulfanylpropanoic acid;methanol;methyl 2-(dimethylamino)-3-methylsulfanylpropanoate?
The InChIKey is QRVRORUHTQGWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S.C6H13NO2S.CH4O/c1-8(2)6(5-11-4)7(9)10-3;1-7(2)5(4-10-3)6(8)9;1-2/h6H,5H2,1-4H3;5H,4H2,1-3H3,(H,8,9);2H,1H3.
What are the key properties of 2-(dimethylamino)-3-methylsulfanylpropanoic acid;methanol;methyl 2-(dimethylamino)-3-methylsulfanylpropanoate?
2-(dimethylamino)-3-methylsulfanylpropanoic acid;methanol;methyl 2-(dimethylamino)-3-methylsulfanylpropanoate has a molecular weight of 372.55 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-3-methylsulfanylpropanoic acid;methanol;methyl 2-(dimethylamino)-3-methylsulfanylpropanoate is sourced from PubChem (CID 160501540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).