3-[[2-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid

C22H37N3O6 — CID 22611959

IUPAC3-[[2-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCCC(CC(=O)NCCC(=O)O)C2)CC1
InChIInChI=1S/C22H37N3O6/c1-22(2,3)31-21(30)24-11-7-16(8-12-24)14-19(27)25-10-4-5-17(15-25)13-18(26)23-9-6-20(28)29/h16-17H,4-15H2,1-3H3,(H,23,26)(H,28,29)
InChIKeyKQWLEXISWXNHHY-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.24
Rot. Bonds7

About 3-[[2-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid

3-[[2-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid (PubChem CID 22611959) has the molecular formula C22H37N3O6 and a molecular weight of 439.55 g/mol. Its IUPAC name is 3-[[2-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid
PubChem CID22611959
Molecular FormulaC22H37N3O6
Molecular Weight439.55 g/mol
Exact Mass439.27
IUPAC Name3-[[2-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCCC(CC(=O)NCCC(=O)O)C2)CC1
InChIInChI=1S/C22H37N3O6/c1-22(2,3)31-21(30)24-11-7-16(8-12-24)14-19(27)25-10-4-5-17(15-25)13-18(26)23-9-6-20(28)29/h16-17H,4-15H2,1-3H3,(H,23,26)(H,28,29)
InChIKeyKQWLEXISWXNHHY-UHFFFAOYSA-N
XLogP2.24
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid (CID 22611959) is 3-[[2-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCCC(CC(=O)NCCC(=O)O)C2)CC1.
What is the InChIKey of 3-[[2-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid?
The InChIKey is KQWLEXISWXNHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O6/c1-22(2,3)31-21(30)24-11-7-16(8-12-24)14-19(27)25-10-4-5-17(15-25)13-18(26)23-9-6-20(28)29/h16-17H,4-15H2,1-3H3,(H,23,26)(H,28,29).
What are the key properties of 3-[[2-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid?
3-[[2-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid has a molecular weight of 439.55 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetyl]piperidin-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 22611959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).