[4-(6-amino-2-methyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-aminobutanoate

C16H32N2O4 — CID 167239909

IUPAC[4-(6-amino-2-methyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-aminobutanoate
SMILESCC(C)(CCOC(C)(C)C(=O)CCCN)OC(=O)CCCN
InChIInChI=1S/C16H32N2O4/c1-15(2,22-14(20)8-6-11-18)9-12-21-16(3,4)13(19)7-5-10-17/h5-12,17-18H2,1-4H3
InChIKeyPJAOBODLYOWRRB-UHFFFAOYSA-N
MW316.44 g/mol
LogP1.54
Rot. Bonds12

About [4-(6-amino-2-methyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-aminobutanoate

[4-(6-amino-2-methyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-aminobutanoate (PubChem CID 167239909) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is [4-(6-amino-2-methyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-aminobutanoate.

Molecular Properties

Compound Name[4-(6-amino-2-methyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-aminobutanoate
PubChem CID167239909
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Name[4-(6-amino-2-methyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-aminobutanoate
SMILESCC(C)(CCOC(C)(C)C(=O)CCCN)OC(=O)CCCN
InChIInChI=1S/C16H32N2O4/c1-15(2,22-14(20)8-6-11-18)9-12-21-16(3,4)13(19)7-5-10-17/h5-12,17-18H2,1-4H3
InChIKeyPJAOBODLYOWRRB-UHFFFAOYSA-N
XLogP1.54
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(6-amino-2-methyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-aminobutanoate?
The IUPAC name of [4-(6-amino-2-methyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-aminobutanoate (CID 167239909) is [4-(6-amino-2-methyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-aminobutanoate.
What is the SMILES notation for [4-(6-amino-2-methyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-aminobutanoate?
The canonical SMILES for [4-(6-amino-2-methyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-aminobutanoate is CC(C)(CCOC(C)(C)C(=O)CCCN)OC(=O)CCCN.
What is the InChIKey of [4-(6-amino-2-methyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-aminobutanoate?
The InChIKey is PJAOBODLYOWRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4/c1-15(2,22-14(20)8-6-11-18)9-12-21-16(3,4)13(19)7-5-10-17/h5-12,17-18H2,1-4H3.
What are the key properties of [4-(6-amino-2-methyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-aminobutanoate?
[4-(6-amino-2-methyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-aminobutanoate has a molecular weight of 316.44 g/mol, XLogP of 1.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-amino-2-methyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-aminobutanoate is sourced from PubChem (CID 167239909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).