[4-(6-amino-2,5-dimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3-methylbutanoate

C18H36N2O4 — CID 167239674

IUPAC[4-(6-amino-2,5-dimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3-methylbutanoate
SMILESCC(CN)CC(=O)OC(C)(C)CCOC(C)(C)C(=O)CC(C)CN
InChIInChI=1S/C18H36N2O4/c1-13(11-19)9-15(21)18(5,6)23-8-7-17(3,4)24-16(22)10-14(2)12-20/h13-14H,7-12,19-20H2,1-6H3
InChIKeyGAPXXCMEDRELDC-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.03
Rot. Bonds12

About [4-(6-amino-2,5-dimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3-methylbutanoate

[4-(6-amino-2,5-dimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3-methylbutanoate (PubChem CID 167239674) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is [4-(6-amino-2,5-dimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3-methylbutanoate.

Molecular Properties

Compound Name[4-(6-amino-2,5-dimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3-methylbutanoate
PubChem CID167239674
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC Name[4-(6-amino-2,5-dimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3-methylbutanoate
SMILESCC(CN)CC(=O)OC(C)(C)CCOC(C)(C)C(=O)CC(C)CN
InChIInChI=1S/C18H36N2O4/c1-13(11-19)9-15(21)18(5,6)23-8-7-17(3,4)24-16(22)10-14(2)12-20/h13-14H,7-12,19-20H2,1-6H3
InChIKeyGAPXXCMEDRELDC-UHFFFAOYSA-N
XLogP2.03
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(6-amino-2,5-dimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3-methylbutanoate?
The IUPAC name of [4-(6-amino-2,5-dimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3-methylbutanoate (CID 167239674) is [4-(6-amino-2,5-dimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3-methylbutanoate.
What is the SMILES notation for [4-(6-amino-2,5-dimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3-methylbutanoate?
The canonical SMILES for [4-(6-amino-2,5-dimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3-methylbutanoate is CC(CN)CC(=O)OC(C)(C)CCOC(C)(C)C(=O)CC(C)CN.
What is the InChIKey of [4-(6-amino-2,5-dimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3-methylbutanoate?
The InChIKey is GAPXXCMEDRELDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O4/c1-13(11-19)9-15(21)18(5,6)23-8-7-17(3,4)24-16(22)10-14(2)12-20/h13-14H,7-12,19-20H2,1-6H3.
What are the key properties of [4-(6-amino-2,5-dimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3-methylbutanoate?
[4-(6-amino-2,5-dimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3-methylbutanoate has a molecular weight of 344.50 g/mol, XLogP of 2.03, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-amino-2,5-dimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3-methylbutanoate is sourced from PubChem (CID 167239674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).