(2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid

C26H30F2O4 — CID 155516498

IUPAC(2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(C2CCC(COc3cccc([C@H](C4CC4)[C@H](F)C(=O)O)c3)CC2)c1
InChIInChI=1S/C26H30F2O4/c1-31-20-11-12-23(27)22(14-20)17-7-5-16(6-8-17)15-32-21-4-2-3-19(13-21)24(18-9-10-18)25(28)26(29)30/h2-4,11-14,16-18,24-25H,5-10,15H2,1H3,(H,29,30)/t16?,17?,24-,25-/m0/s1
InChIKeyYURMBFWELBCIAZ-IATAYVSGSA-N
MW444.52 g/mol
LogP6.10
Rot. Bonds9

About (2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid

(2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid (PubChem CID 155516498) has the molecular formula C26H30F2O4 and a molecular weight of 444.52 g/mol. Its IUPAC name is (2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
PubChem CID155516498
Molecular FormulaC26H30F2O4
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name(2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(C2CCC(COc3cccc([C@H](C4CC4)[C@H](F)C(=O)O)c3)CC2)c1
InChIInChI=1S/C26H30F2O4/c1-31-20-11-12-23(27)22(14-20)17-7-5-16(6-8-17)15-32-21-4-2-3-19(13-21)24(18-9-10-18)25(28)26(29)30/h2-4,11-14,16-18,24-25H,5-10,15H2,1H3,(H,29,30)/t16?,17?,24-,25-/m0/s1
InChIKeyYURMBFWELBCIAZ-IATAYVSGSA-N
XLogP6.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

(4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one
CID 157291799
(3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane
CID 157238722
3-[3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146351184
[(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid
CID 167176194
[(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid
CID 167176174
(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile
CID 142337629
(2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid
CID 134465914
(3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid
CID 134465907
(3S)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid;(3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid
CID 158870116
(2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid
CID 155071079
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane
CID 159837285
[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(2-fluoro-5-methoxyphenyl)cyclohexane-1-carboxylate
CID 164822911

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid (CID 155516498) is (2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(C2CCC(COc3cccc([C@H](C4CC4)[C@H](F)C(=O)O)c3)CC2)c1.
What is the InChIKey of (2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid?
The InChIKey is YURMBFWELBCIAZ-IATAYVSGSA-N. The full InChI is InChI=1S/C26H30F2O4/c1-31-20-11-12-23(27)22(14-20)17-7-5-16(6-8-17)15-32-21-4-2-3-19(13-21)24(18-9-10-18)25(28)26(29)30/h2-4,11-14,16-18,24-25H,5-10,15H2,1H3,(H,29,30)/t16?,17?,24-,25-/m0/s1.
What are the key properties of (2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid?
(2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid has a molecular weight of 444.52 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 155516498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).