2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid

C18H24O5S — CID 21093929

IUPAC2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CCC2)cc1
InChIInChI=1S/C18H24O5S/c19-18(20)17(12-13-8-10-23-11-9-13)14-4-6-16(7-5-14)24(21,22)15-2-1-3-15/h4-7,13,15,17H,1-3,8-12H2,(H,19,20)
InChIKeyUAHDKOITUXMTEL-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.00
Rot. Bonds6

About 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid

2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid (PubChem CID 21093929) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
PubChem CID21093929
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CCC2)cc1
InChIInChI=1S/C18H24O5S/c19-18(20)17(12-13-8-10-23-11-9-13)14-4-6-16(7-5-14)24(21,22)15-2-1-3-15/h4-7,13,15,17H,1-3,8-12H2,(H,19,20)
InChIKeyUAHDKOITUXMTEL-UHFFFAOYSA-N
XLogP3.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid
CID 143893799
(2R)-2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)-N-(1,2-oxazol-3-yl)propanamide
CID 58860827
2-(4-cyclopropylsulfonylphenyl)-N-methoxy-N-methyl-3-(oxan-4-yl)propanamide
CID 59331597
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)-N-pyrazin-2-ylpropanamide
CID 21093931
5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid
CID 59331501
5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione
CID 59331378
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 123410116
2-(3-chlorophenyl)-3-(oxan-4-yl)propanoic acid
CID 79440566
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
CID 46195122
(2R)-2-(4-cyclobutylsulfonylphenyl)-4-ethyl-6-methoxyhexanoic acid
CID 11588721
(2S)-3-cyclopentyl-2-phenylpropanoic acid
CID 94855821

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid?
The IUPAC name of 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid (CID 21093929) is 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid.
What is the SMILES notation for 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid?
The canonical SMILES for 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid is O=C(O)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CCC2)cc1.
What is the InChIKey of 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid?
The InChIKey is UAHDKOITUXMTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5S/c19-18(20)17(12-13-8-10-23-11-9-13)14-4-6-16(7-5-14)24(21,22)15-2-1-3-15/h4-7,13,15,17H,1-3,8-12H2,(H,19,20).
What are the key properties of 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid?
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid has a molecular weight of 352.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 21093929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).