2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid

C9H15NO5S — CID 87199417

IUPAC2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid
SMILESCN(C)C(=O)CCSC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H15NO5S/c1-10(2)7(11)3-4-16-6(9(14)15)5-8(12)13/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyPBOLOFCCYHNPQG-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.13
Rot. Bonds7

About 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid

2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid (PubChem CID 87199417) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid
PubChem CID87199417
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid
SMILESCN(C)C(=O)CCSC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H15NO5S/c1-10(2)7(11)3-4-16-6(9(14)15)5-8(12)13/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyPBOLOFCCYHNPQG-UHFFFAOYSA-N
XLogP0.13
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid
CID 105352978
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid
CID 105353850
2-[3-(2-ethylhexylamino)-3-oxopropyl]sulfanylbutanedioic acid
CID 101147657
2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid;2-(3-amino-3-oxopropyl)sulfanylacetic acid;2-(3-amino-3-oxopropyl)sulfanylbutanedioic acid;2-(3-amino-3-oxopropyl)sulfanyl-2-(carboxymethoxy)acetic acid;1-(3-amino-3-oxopropyl)sulfanylpropane-1,2,3-tricarboxylic acid;3-(3-amino-3-oxopropyl)sulfanylpropanoic acid;2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]sulfanylbutanedioic acid;2-[3-(dimethylamino)-3-oxopropyl]sulfanylacetic acid;2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid;3-(2-hydroxyethylsulfanyl)propanamide;methane
CID 159003568
2-(1-hydroxyethylsulfanyl)butanedioic acid
CID 174718817
2-[(butyldisulfanyl)oxymethylsulfanyl]butanedioic acid
CID 164898876
N,N-dimethyl-3-(trifluoromethylsulfanyl)propanamide
CID 130427166
4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid
CID 10867187
2-[3-(2-ethoxyethoxy)-2-methyl-3-oxopropyl]sulfanylbutanedioic acid
CID 59705729
3-(2-aminobutylsulfanyl)-N,N-dimethylpropanamide
CID 66229613
2-[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylbutanedioic acid
CID 155094410

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid?
The IUPAC name of 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid (CID 87199417) is 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid.
What is the SMILES notation for 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid?
The canonical SMILES for 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid is CN(C)C(=O)CCSC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid?
The InChIKey is PBOLOFCCYHNPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-10(2)7(11)3-4-16-6(9(14)15)5-8(12)13/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid?
2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid has a molecular weight of 249.29 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid is sourced from PubChem (CID 87199417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).