2-[(1S,2S,4R)-2-[(2-methylpropan-2-yl)oxy]-4-[1-(5-phenyl-2-pyridinyl)ethylamino]cyclobutyl]acetic acid

C23H30N2O3 — CID 166433320

IUPAC2-[(1S,2S,4R)-2-[(2-methylpropan-2-yl)oxy]-4-[1-(5-phenyl-2-pyridinyl)ethylamino]cyclobutyl]acetic acid
SMILESCC(N[C@@H]1C[C@H](OC(C)(C)C)[C@H]1CC(=O)O)c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C23H30N2O3/c1-15(19-11-10-17(14-24-19)16-8-6-5-7-9-16)25-20-13-21(28-23(2,3)4)18(20)12-22(26)27/h5-11,14-15,18,20-21,25H,12-13H2,1-4H3,(H,26,27)/t15?,18-,20+,21-/m0/s1
InChIKeyDRNYGIRBWOBSLN-CMMOTKBKSA-N
MW382.50 g/mol
LogP4.45
Rot. Bonds7

About 2-[(1S,2S,4R)-2-[(2-methylpropan-2-yl)oxy]-4-[1-(5-phenyl-2-pyridinyl)ethylamino]cyclobutyl]acetic acid

2-[(1S,2S,4R)-2-[(2-methylpropan-2-yl)oxy]-4-[1-(5-phenyl-2-pyridinyl)ethylamino]cyclobutyl]acetic acid (PubChem CID 166433320) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-[(1S,2S,4R)-2-[(2-methylpropan-2-yl)oxy]-4-[1-(5-phenyl-2-pyridinyl)ethylamino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,4R)-2-[(2-methylpropan-2-yl)oxy]-4-[1-(5-phenyl-2-pyridinyl)ethylamino]cyclobutyl]acetic acid
PubChem CID166433320
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name2-[(1S,2S,4R)-2-[(2-methylpropan-2-yl)oxy]-4-[1-(5-phenyl-2-pyridinyl)ethylamino]cyclobutyl]acetic acid
SMILESCC(N[C@@H]1C[C@H](OC(C)(C)C)[C@H]1CC(=O)O)c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C23H30N2O3/c1-15(19-11-10-17(14-24-19)16-8-6-5-7-9-16)25-20-13-21(28-23(2,3)4)18(20)12-22(26)27/h5-11,14-15,18,20-21,25H,12-13H2,1-4H3,(H,26,27)/t15?,18-,20+,21-/m0/s1
InChIKeyDRNYGIRBWOBSLN-CMMOTKBKSA-N
XLogP4.45
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4R)-2-[(2-methylpropan-2-yl)oxy]-4-[1-(5-phenyl-2-pyridinyl)ethylamino]cyclobutyl]acetic acid?
The IUPAC name of 2-[(1S,2S,4R)-2-[(2-methylpropan-2-yl)oxy]-4-[1-(5-phenyl-2-pyridinyl)ethylamino]cyclobutyl]acetic acid (CID 166433320) is 2-[(1S,2S,4R)-2-[(2-methylpropan-2-yl)oxy]-4-[1-(5-phenyl-2-pyridinyl)ethylamino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,4R)-2-[(2-methylpropan-2-yl)oxy]-4-[1-(5-phenyl-2-pyridinyl)ethylamino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[(1S,2S,4R)-2-[(2-methylpropan-2-yl)oxy]-4-[1-(5-phenyl-2-pyridinyl)ethylamino]cyclobutyl]acetic acid is CC(N[C@@H]1C[C@H](OC(C)(C)C)[C@H]1CC(=O)O)c1ccc(-c2ccccc2)cn1.
What is the InChIKey of 2-[(1S,2S,4R)-2-[(2-methylpropan-2-yl)oxy]-4-[1-(5-phenyl-2-pyridinyl)ethylamino]cyclobutyl]acetic acid?
The InChIKey is DRNYGIRBWOBSLN-CMMOTKBKSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-15(19-11-10-17(14-24-19)16-8-6-5-7-9-16)25-20-13-21(28-23(2,3)4)18(20)12-22(26)27/h5-11,14-15,18,20-21,25H,12-13H2,1-4H3,(H,26,27)/t15?,18-,20+,21-/m0/s1.
What are the key properties of 2-[(1S,2S,4R)-2-[(2-methylpropan-2-yl)oxy]-4-[1-(5-phenyl-2-pyridinyl)ethylamino]cyclobutyl]acetic acid?
2-[(1S,2S,4R)-2-[(2-methylpropan-2-yl)oxy]-4-[1-(5-phenyl-2-pyridinyl)ethylamino]cyclobutyl]acetic acid has a molecular weight of 382.50 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4R)-2-[(2-methylpropan-2-yl)oxy]-4-[1-(5-phenyl-2-pyridinyl)ethylamino]cyclobutyl]acetic acid is sourced from PubChem (CID 166433320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).