(2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid

C25H26FNO6S — CID 175348206

IUPAC(2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid
SMILESCOC(=O)[C@H](c1ccccc1F)N1CC[C@H](SCC(=O)c2cccc(OC)c2)/C(=C\C(=O)O)C1
InChIInChI=1S/C25H26FNO6S/c1-32-18-7-5-6-16(12-18)21(28)15-34-22-10-11-27(14-17(22)13-23(29)30)24(25(31)33-2)19-8-3-4-9-20(19)26/h3-9,12-13,22,24H,10-11,14-15H2,1-2H3,(H,29,30)/b17-13-/t22-,24-/m0/s1
InChIKeyXXGFCGPQEYTEJZ-PLEIVSBDSA-N
MW487.55 g/mol
LogP3.75
Rot. Bonds9

About (2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid

(2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid (PubChem CID 175348206) has the molecular formula C25H26FNO6S and a molecular weight of 487.55 g/mol. Its IUPAC name is (2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid
PubChem CID175348206
Molecular FormulaC25H26FNO6S
Molecular Weight487.55 g/mol
Exact Mass487.15
IUPAC Name(2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid
SMILESCOC(=O)[C@H](c1ccccc1F)N1CC[C@H](SCC(=O)c2cccc(OC)c2)/C(=C\C(=O)O)C1
InChIInChI=1S/C25H26FNO6S/c1-32-18-7-5-6-16(12-18)21(28)15-34-22-10-11-27(14-17(22)13-23(29)30)24(25(31)33-2)19-8-3-4-9-20(19)26/h3-9,12-13,22,24H,10-11,14-15H2,1-2H3,(H,29,30)/b17-13-/t22-,24-/m0/s1
InChIKeyXXGFCGPQEYTEJZ-PLEIVSBDSA-N
XLogP3.75
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(2-chlorophenyl)-2-[(3E,4S)-3-(2-ethoxy-2-oxoethylidene)-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-1-yl]acetate
CID 95710311
(2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 118565531
(2E)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169069147
(2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 122377890
(2E)-2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(dimethylcarbamoylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169107156
methyl (2S)-2-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-(2-fluorophenyl)acetate
CID 95899793
(2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 130278825
methyl (2S)-2-(2-chlorophenyl)-2-[(3E)-3-(2-ethoxy-2-oxoethylidene)-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-1-yl]acetate
CID 169069170
methyl 2-(2-fluorophenyl)-2-[4-(methylsulfamoylamino)piperidin-1-yl]acetate
CID 119050825
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3E)-3-(carboxymethylidene)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-4-yl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 118753130
4-[5-[(E)-[1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]butanoic acid
CID 11430778
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid
CID 78422592

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid (CID 175348206) is (2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid is COC(=O)[C@H](c1ccccc1F)N1CC[C@H](SCC(=O)c2cccc(OC)c2)/C(=C\C(=O)O)C1.
What is the InChIKey of (2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid?
The InChIKey is XXGFCGPQEYTEJZ-PLEIVSBDSA-N. The full InChI is InChI=1S/C25H26FNO6S/c1-32-18-7-5-6-16(12-18)21(28)15-34-22-10-11-27(14-17(22)13-23(29)30)24(25(31)33-2)19-8-3-4-9-20(19)26/h3-9,12-13,22,24H,10-11,14-15H2,1-2H3,(H,29,30)/b17-13-/t22-,24-/m0/s1.
What are the key properties of (2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid?
(2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid has a molecular weight of 487.55 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4S)-1-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylpiperidin-3-ylidene]acetic acid is sourced from PubChem (CID 175348206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).