2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid

C12H18O9S — CID 87754660

IUPAC2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid
SMILESCCSCCC(OC(=O)C(O)(C(=O)O)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C12H18O9S/c1-3-22-5-4-7(9(15)16)21-11(19)12(20,10(17)18)6(2)8(13)14/h6-7,20H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyUDTZNEOIRBKJGW-UHFFFAOYSA-N
MW338.33 g/mol
LogP-0.34
Rot. Bonds10

About 2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid

2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid (PubChem CID 87754660) has the molecular formula C12H18O9S and a molecular weight of 338.33 g/mol. Its IUPAC name is 2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid
PubChem CID87754660
Molecular FormulaC12H18O9S
Molecular Weight338.33 g/mol
Exact Mass338.07
IUPAC Name2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid
SMILESCCSCCC(OC(=O)C(O)(C(=O)O)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C12H18O9S/c1-3-22-5-4-7(9(15)16)21-11(19)12(20,10(17)18)6(2)8(13)14/h6-7,20H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyUDTZNEOIRBKJGW-UHFFFAOYSA-N
XLogP-0.34
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylsulfanylethyl)propanedioic acid
CID 87754532
2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid
CID 87816185
2-cyanato-4-ethylsulfanylbutanoic acid
CID 146514055
2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid
CID 66103884
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248
methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate
CID 115646956
2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid
CID 87753702
3-(1-carboxy-3-methylsulfanylpropoxy)-2-methyl-3-oxopropanoic acid
CID 87754457
5-ethylsulfanyl-2-hydroxypentanoic acid
CID 87148073
(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid
CID 150236814
2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid
CID 104768118
2-amino-5-ethylsulfanyl-3-hydroxypentanoic acid
CID 116504445

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid?
The IUPAC name of 2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid (CID 87754660) is 2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid.
What is the SMILES notation for 2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid?
The canonical SMILES for 2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid is CCSCCC(OC(=O)C(O)(C(=O)O)C(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid?
The InChIKey is UDTZNEOIRBKJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O9S/c1-3-22-5-4-7(9(15)16)21-11(19)12(20,10(17)18)6(2)8(13)14/h6-7,20H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid?
2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid has a molecular weight of 338.33 g/mol, XLogP of -0.34, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid is sourced from PubChem (CID 87754660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).