(4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

C27H28O7S — CID 70223861

IUPAC(4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCOC(=O)CCC(=O)c1ccc(OCc2ccsc2)cc1O[C@@H](CCC(=O)O)c1ccccc1C
InChIInChI=1S/C27H28O7S/c1-18-5-3-4-6-21(18)24(10-11-26(29)30)34-25-15-20(33-16-19-13-14-35-17-19)7-8-22(25)23(28)9-12-27(31)32-2/h3-8,13-15,17,24H,9-12,16H2,1-2H3,(H,29,30)/t24-/m0/s1
InChIKeyLFJXICBFLKHNHE-DEOSSOPVSA-N
MW496.58 g/mol
LogP5.76
Rot. Bonds13

About (4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

(4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (PubChem CID 70223861) has the molecular formula C27H28O7S and a molecular weight of 496.58 g/mol. Its IUPAC name is (4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name(4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
PubChem CID70223861
Molecular FormulaC27H28O7S
Molecular Weight496.58 g/mol
Exact Mass496.16
IUPAC Name(4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCOC(=O)CCC(=O)c1ccc(OCc2ccsc2)cc1O[C@@H](CCC(=O)O)c1ccccc1C
InChIInChI=1S/C27H28O7S/c1-18-5-3-4-6-21(18)24(10-11-26(29)30)34-25-15-20(33-16-19-13-14-35-17-19)7-8-22(25)23(28)9-12-27(31)32-2/h3-8,13-15,17,24H,9-12,16H2,1-2H3,(H,29,30)/t24-/m0/s1
InChIKeyLFJXICBFLKHNHE-DEOSSOPVSA-N
XLogP5.76
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The IUPAC name of (4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (CID 70223861) is (4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.
What is the SMILES notation for (4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The canonical SMILES for (4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is COC(=O)CCC(=O)c1ccc(OCc2ccsc2)cc1O[C@@H](CCC(=O)O)c1ccccc1C.
What is the InChIKey of (4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The InChIKey is LFJXICBFLKHNHE-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28O7S/c1-18-5-3-4-6-21(18)24(10-11-26(29)30)34-25-15-20(33-16-19-13-14-35-17-19)7-8-22(25)23(28)9-12-27(31)32-2/h3-8,13-15,17,24H,9-12,16H2,1-2H3,(H,29,30)/t24-/m0/s1.
What are the key properties of (4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
(4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid has a molecular weight of 496.58 g/mol, XLogP of 5.76, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 70223861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).