ethane;3-(1-methylpiperidin-4-yl)-2-[(2,2,4,4-tetramethyl-5-oxoheptanoyl)amino]propanoic acid

C22H42N2O4 — CID 178134910

IUPACethane;3-(1-methylpiperidin-4-yl)-2-[(2,2,4,4-tetramethyl-5-oxoheptanoyl)amino]propanoic acid
SMILESCC.CCC(=O)C(C)(C)CC(C)(C)C(=O)NC(CC1CCN(C)CC1)C(=O)O
InChIInChI=1S/C20H36N2O4.C2H6/c1-7-16(23)19(2,3)13-20(4,5)18(26)21-15(17(24)25)12-14-8-10-22(6)11-9-14;1-2/h14-15H,7-13H2,1-6H3,(H,21,26)(H,24,25);1-2H3
InChIKeyAVFAGJGNWAEEDJ-UHFFFAOYSA-N
MW398.59 g/mol
LogP3.74
Rot. Bonds9

About ethane;3-(1-methylpiperidin-4-yl)-2-[(2,2,4,4-tetramethyl-5-oxoheptanoyl)amino]propanoic acid

ethane;3-(1-methylpiperidin-4-yl)-2-[(2,2,4,4-tetramethyl-5-oxoheptanoyl)amino]propanoic acid (PubChem CID 178134910) has the molecular formula C22H42N2O4 and a molecular weight of 398.59 g/mol. Its IUPAC name is ethane;3-(1-methylpiperidin-4-yl)-2-[(2,2,4,4-tetramethyl-5-oxoheptanoyl)amino]propanoic acid.

Molecular Properties

Compound Nameethane;3-(1-methylpiperidin-4-yl)-2-[(2,2,4,4-tetramethyl-5-oxoheptanoyl)amino]propanoic acid
PubChem CID178134910
Molecular FormulaC22H42N2O4
Molecular Weight398.59 g/mol
Exact Mass398.31
IUPAC Nameethane;3-(1-methylpiperidin-4-yl)-2-[(2,2,4,4-tetramethyl-5-oxoheptanoyl)amino]propanoic acid
SMILESCC.CCC(=O)C(C)(C)CC(C)(C)C(=O)NC(CC1CCN(C)CC1)C(=O)O
InChIInChI=1S/C20H36N2O4.C2H6/c1-7-16(23)19(2,3)13-20(4,5)18(26)21-15(17(24)25)12-14-8-10-22(6)11-9-14;1-2/h14-15H,7-13H2,1-6H3,(H,21,26)(H,24,25);1-2H3
InChIKeyAVFAGJGNWAEEDJ-UHFFFAOYSA-N
XLogP3.74
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(1-methylpiperidin-4-yl)-2-[(2,2,4,4-tetramethyl-5-oxoheptanoyl)amino]propanoic acid?
The IUPAC name of ethane;3-(1-methylpiperidin-4-yl)-2-[(2,2,4,4-tetramethyl-5-oxoheptanoyl)amino]propanoic acid (CID 178134910) is ethane;3-(1-methylpiperidin-4-yl)-2-[(2,2,4,4-tetramethyl-5-oxoheptanoyl)amino]propanoic acid.
What is the SMILES notation for ethane;3-(1-methylpiperidin-4-yl)-2-[(2,2,4,4-tetramethyl-5-oxoheptanoyl)amino]propanoic acid?
The canonical SMILES for ethane;3-(1-methylpiperidin-4-yl)-2-[(2,2,4,4-tetramethyl-5-oxoheptanoyl)amino]propanoic acid is CC.CCC(=O)C(C)(C)CC(C)(C)C(=O)NC(CC1CCN(C)CC1)C(=O)O.
What is the InChIKey of ethane;3-(1-methylpiperidin-4-yl)-2-[(2,2,4,4-tetramethyl-5-oxoheptanoyl)amino]propanoic acid?
The InChIKey is AVFAGJGNWAEEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O4.C2H6/c1-7-16(23)19(2,3)13-20(4,5)18(26)21-15(17(24)25)12-14-8-10-22(6)11-9-14;1-2/h14-15H,7-13H2,1-6H3,(H,21,26)(H,24,25);1-2H3.
What are the key properties of ethane;3-(1-methylpiperidin-4-yl)-2-[(2,2,4,4-tetramethyl-5-oxoheptanoyl)amino]propanoic acid?
ethane;3-(1-methylpiperidin-4-yl)-2-[(2,2,4,4-tetramethyl-5-oxoheptanoyl)amino]propanoic acid has a molecular weight of 398.59 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(1-methylpiperidin-4-yl)-2-[(2,2,4,4-tetramethyl-5-oxoheptanoyl)amino]propanoic acid is sourced from PubChem (CID 178134910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).