2-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid

C9H17NO4S — CID 60982010

IUPAC2-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid
SMILESCCN(CC)C(=O)CS(=O)C(C)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-4-10(5-2)8(11)6-15(14)7(3)9(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyHULKWOKTVAIMIT-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.08
Rot. Bonds6

About 2-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid

2-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid (PubChem CID 60982010) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid
PubChem CID60982010
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid
SMILESCCN(CC)C(=O)CS(=O)C(C)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-4-10(5-2)8(11)6-15(14)7(3)9(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyHULKWOKTVAIMIT-UHFFFAOYSA-N
XLogP0.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(Diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid
CID 114232465
3-Diethylcarbamoylmethylsulfanyl-propionic acid
CID 24693400
2-[2-(Diethylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 24701501
3-[2-[2-[Methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid
CID 59243763
2-[2-[Carboxy(methyl)amino]ethylsulfanyl]propanoic acid
CID 88190745
2-[2-[Ethyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115580455
2-[Acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid
CID 146614044
3-(Diethylcarbamoylsulfinyl)butanoic acid
CID 163386121
2-(Diethylcarbamoylsulfinyl)propanoic acid
CID 163386124
3-(Diethylcarbamoylsulfinyl)propanoic acid
CID 163386128
2-(Diethylcarbamoylsulfinyl)-2-methylpropanoic acid
CID 163386142
4-(Diethylcarbamoylsulfinyl)butanoic acid
CID 163386148

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid?
The IUPAC name of 2-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid (CID 60982010) is 2-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid.
What is the SMILES notation for 2-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid?
The canonical SMILES for 2-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid is CCN(CC)C(=O)CS(=O)C(C)C(=O)O.
What is the InChIKey of 2-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid?
The InChIKey is HULKWOKTVAIMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-4-10(5-2)8(11)6-15(14)7(3)9(12)13/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 2-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid?
2-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid is sourced from PubChem (CID 60982010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).