2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid

C14H22O9S — CID 87816185

IUPAC2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid
SMILESCCCCSCCC(OC(=O)C(O)(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C14H22O9S/c1-2-3-7-24-8-5-9(11(17)18)23-13(21)14(22,12(19)20)6-4-10(15)16/h9,22H,2-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyMUZQUDLFCDLRHJ-UHFFFAOYSA-N
MW366.39 g/mol
LogP0.59
Rot. Bonds13

About 2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid

2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid (PubChem CID 87816185) has the molecular formula C14H22O9S and a molecular weight of 366.39 g/mol. Its IUPAC name is 2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid.

Molecular Properties

Compound Name2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid
PubChem CID87816185
Molecular FormulaC14H22O9S
Molecular Weight366.39 g/mol
Exact Mass366.10
IUPAC Name2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid
SMILESCCCCSCCC(OC(=O)C(O)(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C14H22O9S/c1-2-3-7-24-8-5-9(11(17)18)23-13(21)14(22,12(19)20)6-4-10(15)16/h9,22H,2-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyMUZQUDLFCDLRHJ-UHFFFAOYSA-N
XLogP0.59
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 50.59
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-(1-carboxy-3-ethylsulfanylpropoxy)carbonyl-2-hydroxy-3-methylbutanedioic acid
CID 87754660
4-methylsulfanyl-2-octadecanoyloxybutanoic acid
CID 155640314
2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid
CID 88835725
2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid
CID 88836050
2-acetyl-2-hydroxypentanedioic acid
CID 88870171
6-octadecylsulfanylhexanoic acid
CID 21260175
2-amino-4-butylsulfanylbutanamide
CID 63034099
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid)
CID 158698532
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
CID 131881076
CID 131881076
4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid
CID 90978357

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid?
The IUPAC name of 2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid (CID 87816185) is 2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid.
What is the SMILES notation for 2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid?
The canonical SMILES for 2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid is CCCCSCCC(OC(=O)C(O)(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid?
The InChIKey is MUZQUDLFCDLRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O9S/c1-2-3-7-24-8-5-9(11(17)18)23-13(21)14(22,12(19)20)6-4-10(15)16/h9,22H,2-8H2,1H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid?
2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid has a molecular weight of 366.39 g/mol, XLogP of 0.59, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylsulfanyl-1-carboxypropoxy)carbonyl-2-hydroxypentanedioic acid is sourced from PubChem (CID 87816185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).