4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid

C27H44O7S2 — CID 167115701

IUPAC4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid
SMILESCC(COC(C)(C)C)S(=O)(=O)CC(CSC(C)(C)CCOC(C)(C)C)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H44O7S2/c1-19(16-34-26(5,6)7)36(31,32)18-22(17-35-27(8,9)14-15-33-25(2,3)4)23(28)20-10-12-21(13-11-20)24(29)30/h10-13,19,22H,14-18H2,1-9H3,(H,29,30)
InChIKeyRXHBZWOGHVZGIB-UHFFFAOYSA-N
MW544.78 g/mol
LogP5.52
Rot. Bonds14

About 4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid

4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid (PubChem CID 167115701) has the molecular formula C27H44O7S2 and a molecular weight of 544.78 g/mol. Its IUPAC name is 4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid
PubChem CID167115701
Molecular FormulaC27H44O7S2
Molecular Weight544.78 g/mol
Exact Mass544.25
IUPAC Name4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid
SMILESCC(COC(C)(C)C)S(=O)(=O)CC(CSC(C)(C)CCOC(C)(C)C)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H44O7S2/c1-19(16-34-26(5,6)7)36(31,32)18-22(17-35-27(8,9)14-15-33-25(2,3)4)23(28)20-10-12-21(13-11-20)24(29)30/h10-13,19,22H,14-18H2,1-9H3,(H,29,30)
InChIKeyRXHBZWOGHVZGIB-UHFFFAOYSA-N
XLogP5.52
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid?
The IUPAC name of 4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid (CID 167115701) is 4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid is CC(COC(C)(C)C)S(=O)(=O)CC(CSC(C)(C)CCOC(C)(C)C)C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid?
The InChIKey is RXHBZWOGHVZGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O7S2/c1-19(16-34-26(5,6)7)36(31,32)18-22(17-35-27(8,9)14-15-33-25(2,3)4)23(28)20-10-12-21(13-11-20)24(29)30/h10-13,19,22H,14-18H2,1-9H3,(H,29,30).
What are the key properties of 4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid?
4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid has a molecular weight of 544.78 g/mol, XLogP of 5.52, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]sulfanylmethyl]-3-[1-[(2-methylpropan-2-yl)oxy]propan-2-ylsulfonyl]propanoyl]benzoic acid is sourced from PubChem (CID 167115701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).