4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-oxobutanoic acid

C16H31NO5 — CID 144757022

IUPAC4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OCCN(CCOC(C)(C)C)C(=O)CCC(=O)O
InChIInChI=1S/C16H31NO5/c1-15(2,3)21-11-9-17(10-12-22-16(4,5)6)13(18)7-8-14(19)20/h7-12H2,1-6H3,(H,19,20)
InChIKeyVFPCMAOHHXGNOU-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.31
Rot. Bonds9

About 4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-oxobutanoic acid

4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-oxobutanoic acid (PubChem CID 144757022) has the molecular formula C16H31NO5 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-oxobutanoic acid
PubChem CID144757022
Molecular FormulaC16H31NO5
Molecular Weight317.43 g/mol
Exact Mass317.22
IUPAC Name4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OCCN(CCOC(C)(C)C)C(=O)CCC(=O)O
InChIInChI=1S/C16H31NO5/c1-15(2,3)21-11-9-17(10-12-22-16(4,5)6)13(18)7-8-14(19)20/h7-12H2,1-6H3,(H,19,20)
InChIKeyVFPCMAOHHXGNOU-UHFFFAOYSA-N
XLogP2.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-oxobutanoic acid (CID 144757022) is 4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-oxobutanoic acid is CC(C)(C)OCCN(CCOC(C)(C)C)C(=O)CCC(=O)O.
What is the InChIKey of 4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-oxobutanoic acid?
The InChIKey is VFPCMAOHHXGNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO5/c1-15(2,3)21-11-9-17(10-12-22-16(4,5)6)13(18)7-8-14(19)20/h7-12H2,1-6H3,(H,19,20).
What are the key properties of 4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-oxobutanoic acid?
4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-oxobutanoic acid has a molecular weight of 317.43 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 144757022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).