4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid

C11H20O3S — CID 88698456

IUPAC4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid
SMILESCCCSCC(=O)C(CC(C)C)C(=O)O
InChIInChI=1S/C11H20O3S/c1-4-5-15-7-10(12)9(11(13)14)6-8(2)3/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyLFKDVKUMYIBRCW-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.45
Rot. Bonds8

About 4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid

4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid (PubChem CID 88698456) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid
PubChem CID88698456
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid
SMILESCCCSCC(=O)C(CC(C)C)C(=O)O
InChIInChI=1S/C11H20O3S/c1-4-5-15-7-10(12)9(11(13)14)6-8(2)3/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyLFKDVKUMYIBRCW-UHFFFAOYSA-N
XLogP2.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid
CID 115730461
methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate
CID 65129114
ethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate
CID 65137234
1-cyclopropyl-2-propylsulfanylethanone
CID 63907545
3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid
CID 89326482
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
ethyl 2-(2-methylpropyl)-3-oxopentanoate
CID 141086544
3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid
CID 119188306
1-(3-methylbutylsulfanyl)pentan-2-one
CID 107752833
2-hydroxy-5-propylsulfanylpentanoic acid
CID 88537858
molecular hydrogen;(2-propylsulfanylacetyl)carbamic acid
CID 143815068

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid (CID 88698456) is 4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid is CCCSCC(=O)C(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid?
The InChIKey is LFKDVKUMYIBRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-4-5-15-7-10(12)9(11(13)14)6-8(2)3/h8-9H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid?
4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid has a molecular weight of 232.34 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid is sourced from PubChem (CID 88698456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).