(2S,3R)-3-cyclopropyl-3-[3-[[3-[(5-fluoro-2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid

C24H28FNO5 — CID 118301885

IUPAC(2S,3R)-3-cyclopropyl-3-[3-[[3-[(5-fluoro-2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCOc1cc(OC2CC(COc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)C2)c(F)cn1
InChIInChI=1S/C24H28FNO5/c1-14(24(27)28)23(16-6-7-16)17-4-3-5-18(10-17)30-13-15-8-19(9-15)31-21-11-22(29-2)26-12-20(21)25/h3-5,10-12,14-16,19,23H,6-9,13H2,1-2H3,(H,27,28)/t14-,15?,19?,23-/m0/s1
InChIKeyOQODPVDFTOUBTE-IVIVSGRDSA-N
MW429.49 g/mol
LogP4.68
Rot. Bonds10

About (2S,3R)-3-cyclopropyl-3-[3-[[3-[(5-fluoro-2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[3-[[3-[(5-fluoro-2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 118301885) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[[3-[(5-fluoro-2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[3-[[3-[(5-fluoro-2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
PubChem CID118301885
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name(2S,3R)-3-cyclopropyl-3-[3-[[3-[(5-fluoro-2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCOc1cc(OC2CC(COc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)C2)c(F)cn1
InChIInChI=1S/C24H28FNO5/c1-14(24(27)28)23(16-6-7-16)17-4-3-5-18(10-17)30-13-15-8-19(9-15)31-21-11-22(29-2)26-12-20(21)25/h3-5,10-12,14-16,19,23H,6-9,13H2,1-2H3,(H,27,28)/t14-,15?,19?,23-/m0/s1
InChIKeyOQODPVDFTOUBTE-IVIVSGRDSA-N
XLogP4.68
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[[3-[(5-fluoro-2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[[3-[(5-fluoro-2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid (CID 118301885) is (2S,3R)-3-cyclopropyl-3-[3-[[3-[(5-fluoro-2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[[3-[(5-fluoro-2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[[3-[(5-fluoro-2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid is COc1cc(OC2CC(COc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)C2)c(F)cn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[[3-[(5-fluoro-2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is OQODPVDFTOUBTE-IVIVSGRDSA-N. The full InChI is InChI=1S/C24H28FNO5/c1-14(24(27)28)23(16-6-7-16)17-4-3-5-18(10-17)30-13-15-8-19(9-15)31-21-11-22(29-2)26-12-20(21)25/h3-5,10-12,14-16,19,23H,6-9,13H2,1-2H3,(H,27,28)/t14-,15?,19?,23-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[[3-[(5-fluoro-2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[3-[[3-[(5-fluoro-2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 429.49 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[3-[[3-[(5-fluoro-2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 118301885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).