3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid

C25H36N2O4 — CID 122641305

IUPAC3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid
SMILESC/C(=C\c1ccccc1)C1CC1N(C(=O)OC(C)(C)C)C1CCN(CCC(=O)O)CC1
InChIInChI=1S/C25H36N2O4/c1-18(16-19-8-6-5-7-9-19)21-17-22(21)27(24(30)31-25(2,3)4)20-10-13-26(14-11-20)15-12-23(28)29/h5-9,16,20-22H,10-15,17H2,1-4H3,(H,28,29)/b18-16+
InChIKeyMFSJEOBLCMQXMH-FBMGVBCBSA-N
MW428.57 g/mol
LogP4.65
Rot. Bonds7

About 3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid

3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid (PubChem CID 122641305) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid
PubChem CID122641305
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid
SMILESC/C(=C\c1ccccc1)C1CC1N(C(=O)OC(C)(C)C)C1CCN(CCC(=O)O)CC1
InChIInChI=1S/C25H36N2O4/c1-18(16-19-8-6-5-7-9-19)21-17-22(21)27(24(30)31-25(2,3)4)20-10-13-26(14-11-20)15-12-23(28)29/h5-9,16,20-22H,10-15,17H2,1-4H3,(H,28,29)/b18-16+
InChIKeyMFSJEOBLCMQXMH-FBMGVBCBSA-N
XLogP4.65
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid (CID 122641305) is 3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid is C/C(=C\c1ccccc1)C1CC1N(C(=O)OC(C)(C)C)C1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid?
The InChIKey is MFSJEOBLCMQXMH-FBMGVBCBSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-18(16-19-8-6-5-7-9-19)21-17-22(21)27(24(30)31-25(2,3)4)20-10-13-26(14-11-20)15-12-23(28)29/h5-9,16,20-22H,10-15,17H2,1-4H3,(H,28,29)/b18-16+.
What are the key properties of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid?
3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid has a molecular weight of 428.57 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 122641305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).