4-[[4-[5-(3-methoxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid

C25H49NO6 — CID 166854702

IUPAC4-[[4-[5-(3-methoxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(C)(C)CCOC(C)(C)C(C)(C)CC(C)OC(C)(C)CC(C)NC(=O)CCC(=O)O
InChIInChI=1S/C25H49NO6/c1-18(26-20(27)12-13-21(28)29)16-24(7,8)32-19(2)17-22(3,4)25(9,10)31-15-14-23(5,6)30-11/h18-19H,12-17H2,1-11H3,(H,26,27)(H,28,29)
InChIKeyQQDFVYWCRNSSEO-UHFFFAOYSA-N
MW459.67 g/mol
LogP4.96
Rot. Bonds16

About 4-[[4-[5-(3-methoxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid

4-[[4-[5-(3-methoxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 166854702) has the molecular formula C25H49NO6 and a molecular weight of 459.67 g/mol. Its IUPAC name is 4-[[4-[5-(3-methoxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[5-(3-methoxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID166854702
Molecular FormulaC25H49NO6
Molecular Weight459.67 g/mol
Exact Mass459.36
IUPAC Name4-[[4-[5-(3-methoxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(C)(C)CCOC(C)(C)C(C)(C)CC(C)OC(C)(C)CC(C)NC(=O)CCC(=O)O
InChIInChI=1S/C25H49NO6/c1-18(26-20(27)12-13-21(28)29)16-24(7,8)32-19(2)17-22(3,4)25(9,10)31-15-14-23(5,6)30-11/h18-19H,12-17H2,1-11H3,(H,26,27)(H,28,29)
InChIKeyQQDFVYWCRNSSEO-UHFFFAOYSA-N
XLogP4.96
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.67
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-(3-methoxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[5-(3-methoxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid (CID 166854702) is 4-[[4-[5-(3-methoxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[5-(3-methoxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[5-(3-methoxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid is COC(C)(C)CCOC(C)(C)C(C)(C)CC(C)OC(C)(C)CC(C)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[4-[5-(3-methoxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is QQDFVYWCRNSSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO6/c1-18(26-20(27)12-13-21(28)29)16-24(7,8)32-19(2)17-22(3,4)25(9,10)31-15-14-23(5,6)30-11/h18-19H,12-17H2,1-11H3,(H,26,27)(H,28,29).
What are the key properties of 4-[[4-[5-(3-methoxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid?
4-[[4-[5-(3-methoxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 459.67 g/mol, XLogP of 4.96, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-(3-methoxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166854702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).