3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid

C9H17NO4S — CID 64914560

IUPAC3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
SMILESCC(CS(=O)C(C)C(=O)N(C)C)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(9(12)13)5-15(14)7(2)8(11)10(3)4/h6-7H,5H2,1-4H3,(H,12,13)
InChIKeyDXNOAPRYSDROSN-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.07
Rot. Bonds5

About 3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid

3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid (PubChem CID 64914560) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
PubChem CID64914560
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
SMILESCC(CS(=O)C(C)C(=O)N(C)C)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(9(12)13)5-15(14)7(2)8(11)10(3)4/h6-7H,5H2,1-4H3,(H,12,13)
InChIKeyDXNOAPRYSDROSN-UHFFFAOYSA-N
XLogP-0.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-sulfinopropanoic acid
CID 2828757
(2R)-2-methyl-3-sulfinopropanoic acid
CID 7429293
3-[1-(butylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
CID 64915564
(2S)-N,N,2-trimethylbutanediamide
CID 89208905
2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid
CID 64916958
2-methyl-3-(2-methylpentylsulfinyl)propanoic acid
CID 64915156
2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid
CID 146614044
N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031
(2S)-4-amino-2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobutanoic acid
CID 55230557
(2R,4S)-4-hydroxy-N,N,2-trimethylhex-5-enamide
CID 134872524
3-(4-fluorophenyl)sulfinyl-2-methylpropanoic acid
CID 61304128
3-[tert-butyl(methyl)amino]-2-methylpropanoic acid
CID 82111352

Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid?
The IUPAC name of 3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid (CID 64914560) is 3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid is CC(CS(=O)C(C)C(=O)N(C)C)C(=O)O.
What is the InChIKey of 3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid?
The InChIKey is DXNOAPRYSDROSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-6(9(12)13)5-15(14)7(2)8(11)10(3)4/h6-7H,5H2,1-4H3,(H,12,13).
What are the key properties of 3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid?
3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid has a molecular weight of 235.30 g/mol, XLogP of -0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid is sourced from PubChem (CID 64914560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).