3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid

C9H14O6S — CID 87754457

IUPAC3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid
SMILESCSCCC(OC(=O)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C9H14O6S/c1-5(7(10)11)9(14)15-6(8(12)13)3-4-16-2/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyOBWQZQUZRLDUAY-UHFFFAOYSA-N
MW250.27 g/mol
LogP0.46
Rot. Bonds7

About 3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid

3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid (PubChem CID 87754457) has the molecular formula C9H14O6S and a molecular weight of 250.27 g/mol. Its IUPAC name is 3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid
PubChem CID87754457
Molecular FormulaC9H14O6S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid
SMILESCSCCC(OC(=O)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C9H14O6S/c1-5(7(10)11)9(14)15-6(8(12)13)3-4-16-2/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyOBWQZQUZRLDUAY-UHFFFAOYSA-N
XLogP0.46
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid
CID 87753702
3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid
CID 87816206
2-aminooxy-4-methylsulfanylbutanoic acid
CID 548373
2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid
CID 83224720
4-methylsulfanyl-2-octadecanoyloxybutanoic acid
CID 155640314
(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876

Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid (CID 87754457) is 3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid is CSCCC(OC(=O)C(C)C(=O)O)C(=O)O.
What is the InChIKey of 3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid?
The InChIKey is OBWQZQUZRLDUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6S/c1-5(7(10)11)9(14)15-6(8(12)13)3-4-16-2/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid?
3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid has a molecular weight of 250.27 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 87754457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).