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

C22H37N3O6 — CID 22612017

IUPAC3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCC(C(=O)NCCC(=O)O)CC2)CC1
InChIInChI=1S/C22H37N3O6/c1-22(2,3)31-21(30)25-12-7-16(8-13-25)4-5-18(26)24-14-9-17(10-15-24)20(29)23-11-6-19(27)28/h16-17H,4-15H2,1-3H3,(H,23,29)(H,27,28)
InChIKeyWQNLJZUBSAXSJH-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.24
Rot. Bonds7

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

3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 22612017) has the molecular formula C22H37N3O6 and a molecular weight of 439.55 g/mol. Its IUPAC name is 3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID22612017
Molecular FormulaC22H37N3O6
Molecular Weight439.55 g/mol
Exact Mass439.27
IUPAC Name3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCC(C(=O)NCCC(=O)O)CC2)CC1
InChIInChI=1S/C22H37N3O6/c1-22(2,3)31-21(30)25-12-7-16(8-13-25)4-5-18(26)24-14-9-17(10-15-24)20(29)23-11-6-19(27)28/h16-17H,4-15H2,1-3H3,(H,23,29)(H,27,28)
InChIKeyWQNLJZUBSAXSJH-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

Analyze 3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-4-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 22612017) is 3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-4-carbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCC(C(=O)NCCC(=O)O)CC2)CC1.
What is the InChIKey of 3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is WQNLJZUBSAXSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O6/c1-22(2,3)31-21(30)25-12-7-16(8-13-25)4-5-18(26)24-14-9-17(10-15-24)20(29)23-11-6-19(27)28/h16-17H,4-15H2,1-3H3,(H,23,29)(H,27,28).
What are the key properties of 3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-4-carbonyl]amino]propanoic acid?
3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-4-carbonyl]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-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22612017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).