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

C9H14O7S — CID 87816206

IUPAC3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid
SMILESCSCCC(OC(=O)C(CO)C(=O)O)C(=O)O
InChIInChI=1S/C9H14O7S/c1-17-3-2-6(8(13)14)16-9(15)5(4-10)7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyZSSVDWZXZIJYOK-UHFFFAOYSA-N
MW266.27 g/mol
LogP-0.57
Rot. Bonds8

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

3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid (PubChem CID 87816206) has the molecular formula C9H14O7S and a molecular weight of 266.27 g/mol. Its IUPAC name is 3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid
PubChem CID87816206
Molecular FormulaC9H14O7S
Molecular Weight266.27 g/mol
Exact Mass266.05
IUPAC Name3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid
SMILESCSCCC(OC(=O)C(CO)C(=O)O)C(=O)O
InChIInChI=1S/C9H14O7S/c1-17-3-2-6(8(13)14)16-9(15)5(4-10)7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyZSSVDWZXZIJYOK-UHFFFAOYSA-N
XLogP-0.57
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methyl-3-oxopropanoic acid
CID 87754457
2-aminooxy-4-methylsulfanylbutanoic acid
CID 548373
2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid
CID 83224720
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(2S,3R)-3-amino-2-methoxy-5-methylsulfanylpentanoic acid
CID 166684315
4-methylsulfanyl-2-octadecanoyloxybutanoic acid
CID 155640314
2-amino-3-hydroxypropanoic acid;2-amino-4-methylsulfanylbutanoic acid
CID 22104052
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710

Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid?
The IUPAC name of 3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid (CID 87816206) is 3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid is CSCCC(OC(=O)C(CO)C(=O)O)C(=O)O.
What is the InChIKey of 3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid?
The InChIKey is ZSSVDWZXZIJYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O7S/c1-17-3-2-6(8(13)14)16-9(15)5(4-10)7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid?
3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid has a molecular weight of 266.27 g/mol, XLogP of -0.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxy-3-methylsulfanylpropoxy)-2-(hydroxymethyl)-3-oxopropanoic acid is sourced from PubChem (CID 87816206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).