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

C24H29NO5 — CID 118301874

IUPAC(2S,3R)-3-cyclopropyl-3-[3-[[3-[(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)ccn1
InChIInChI=1S/C24H29NO5/c1-15(24(26)27)23(17-6-7-17)18-4-3-5-19(12-18)29-14-16-10-21(11-16)30-20-8-9-25-22(13-20)28-2/h3-5,8-9,12-13,15-17,21,23H,6-7,10-11,14H2,1-2H3,(H,26,27)/t15-,16?,21?,23-/m0/s1
InChIKeyJCUSYZPRAUFCFK-NTKLVLEMSA-N
MW411.50 g/mol
LogP4.54
Rot. Bonds10

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

(2S,3R)-3-cyclopropyl-3-[3-[[3-[(2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 118301874) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[[3-[(2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[3-[[3-[(2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
PubChem CID118301874
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(2S,3R)-3-cyclopropyl-3-[3-[[3-[(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)ccn1
InChIInChI=1S/C24H29NO5/c1-15(24(26)27)23(17-6-7-17)18-4-3-5-19(12-18)29-14-16-10-21(11-16)30-20-8-9-25-22(13-20)28-2/h3-5,8-9,12-13,15-17,21,23H,6-7,10-11,14H2,1-2H3,(H,26,27)/t15-,16?,21?,23-/m0/s1
InChIKeyJCUSYZPRAUFCFK-NTKLVLEMSA-N
XLogP4.54
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.54
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-[(2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[[3-[(2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid (CID 118301874) is (2S,3R)-3-cyclopropyl-3-[3-[[3-[(2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[[3-[(2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[[3-[(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)ccn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[[3-[(2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is JCUSYZPRAUFCFK-NTKLVLEMSA-N. The full InChI is InChI=1S/C24H29NO5/c1-15(24(26)27)23(17-6-7-17)18-4-3-5-19(12-18)29-14-16-10-21(11-16)30-20-8-9-25-22(13-20)28-2/h3-5,8-9,12-13,15-17,21,23H,6-7,10-11,14H2,1-2H3,(H,26,27)/t15-,16?,21?,23-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[[3-[(2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[3-[[3-[(2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 411.50 g/mol, XLogP of 4.54, 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-[(2-methoxy-4-pyridinyl)oxy]cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 118301874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).