3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid

C21H32O5S — CID 18533046

IUPAC3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid
SMILESCC(C)C(CS(=O)(=O)CCCOC1CCC(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C21H32O5S/c1-16(2)20(21(22)23)15-27(24,25)14-6-13-26-19-11-9-18(10-12-19)17-7-4-3-5-8-17/h3-5,7-8,16,18-20H,6,9-15H2,1-2H3,(H,22,23)
InChIKeySAYOTOLYIODNNU-UHFFFAOYSA-N
MW396.55 g/mol
LogP3.89
Rot. Bonds10

About 3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid

3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid (PubChem CID 18533046) has the molecular formula C21H32O5S and a molecular weight of 396.55 g/mol. Its IUPAC name is 3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid
PubChem CID18533046
Molecular FormulaC21H32O5S
Molecular Weight396.55 g/mol
Exact Mass396.20
IUPAC Name3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid
SMILESCC(C)C(CS(=O)(=O)CCCOC1CCC(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C21H32O5S/c1-16(2)20(21(22)23)15-27(24,25)14-6-13-26-19-11-9-18(10-12-19)17-7-4-3-5-8-17/h3-5,7-8,16,18-20H,6,9-15H2,1-2H3,(H,22,23)
InChIKeySAYOTOLYIODNNU-UHFFFAOYSA-N
XLogP3.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-phenylcyclohexyl)oxypropyl-di(propan-2-yloxy)silane
CID 123187601
2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid
CID 18533148
2-(4-phenylcyclohexyl)oxyethyl prop-2-enoate
CID 171717408
2-(4-phenylcyclohexyl)oxyethyl formate
CID 175529771
phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate
CID 19993026
(2S)-1-[(2R,3S)-3-amino-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 166854386
N-(1-ethylsulfonylpropan-2-yl)-4-phenylcyclohexan-1-amine
CID 115889867
[4-(4-ethoxycyclohexyl)cyclohexyl]benzene
CID 148800849
(4-phenylcyclohexyl) carbonochloridate
CID 57313775
[(4-phenylcyclohexyl)amino] acetate
CID 91400059
[4-(3-aminopropoxy)piperidin-1-yl]-(4-phenylcyclohexyl)methanone
CID 119663109
(2R)-2-[(4-phenylcyclohexyl)methylamino]propanoic acid
CID 122038120

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid?
The IUPAC name of 3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid (CID 18533046) is 3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid is CC(C)C(CS(=O)(=O)CCCOC1CCC(c2ccccc2)CC1)C(=O)O.
What is the InChIKey of 3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid?
The InChIKey is SAYOTOLYIODNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5S/c1-16(2)20(21(22)23)15-27(24,25)14-6-13-26-19-11-9-18(10-12-19)17-7-4-3-5-8-17/h3-5,7-8,16,18-20H,6,9-15H2,1-2H3,(H,22,23).
What are the key properties of 3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid?
3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid has a molecular weight of 396.55 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid is sourced from PubChem (CID 18533046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).