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

C20H40N2O4 — CID 167239760

IUPAC[4-(6-amino-2,5,5-trimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3,3-dimethylbutanoate
SMILESCC(C)(CN)CC(=O)OC(C)(C)CCOC(C)(C)C(=O)CC(C)(C)CN
InChIInChI=1S/C20H40N2O4/c1-17(2,13-21)11-15(23)20(7,8)25-10-9-19(5,6)26-16(24)12-18(3,4)14-22/h9-14,21-22H2,1-8H3
InChIKeyKFBRTCYOLSEVPN-UHFFFAOYSA-N
MW372.55 g/mol
LogP2.81
Rot. Bonds12

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

[4-(6-amino-2,5,5-trimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3,3-dimethylbutanoate (PubChem CID 167239760) has the molecular formula C20H40N2O4 and a molecular weight of 372.55 g/mol. Its IUPAC name is [4-(6-amino-2,5,5-trimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-(6-amino-2,5,5-trimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3,3-dimethylbutanoate
PubChem CID167239760
Molecular FormulaC20H40N2O4
Molecular Weight372.55 g/mol
Exact Mass372.30
IUPAC Name[4-(6-amino-2,5,5-trimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3,3-dimethylbutanoate
SMILESCC(C)(CN)CC(=O)OC(C)(C)CCOC(C)(C)C(=O)CC(C)(C)CN
InChIInChI=1S/C20H40N2O4/c1-17(2,13-21)11-15(23)20(7,8)25-10-9-19(5,6)26-16(24)12-18(3,4)14-22/h9-14,21-22H2,1-8H3
InChIKeyKFBRTCYOLSEVPN-UHFFFAOYSA-N
XLogP2.81
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(6-amino-2,5,5-trimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3,3-dimethylbutanoate?
The IUPAC name of [4-(6-amino-2,5,5-trimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3,3-dimethylbutanoate (CID 167239760) is [4-(6-amino-2,5,5-trimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3,3-dimethylbutanoate.
What is the SMILES notation for [4-(6-amino-2,5,5-trimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3,3-dimethylbutanoate?
The canonical SMILES for [4-(6-amino-2,5,5-trimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3,3-dimethylbutanoate is CC(C)(CN)CC(=O)OC(C)(C)CCOC(C)(C)C(=O)CC(C)(C)CN.
What is the InChIKey of [4-(6-amino-2,5,5-trimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3,3-dimethylbutanoate?
The InChIKey is KFBRTCYOLSEVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O4/c1-17(2,13-21)11-15(23)20(7,8)25-10-9-19(5,6)26-16(24)12-18(3,4)14-22/h9-14,21-22H2,1-8H3.
What are the key properties of [4-(6-amino-2,5,5-trimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3,3-dimethylbutanoate?
[4-(6-amino-2,5,5-trimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3,3-dimethylbutanoate has a molecular weight of 372.55 g/mol, XLogP of 2.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-amino-2,5,5-trimethyl-3-oxohexan-2-yl)oxy-2-methylbutan-2-yl] 4-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 167239760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).