methyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate

C11H17NO5 — CID 22090377

IUPACmethyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(CC(C)=O)C(C)=O
InChIInChI=1S/C11H17NO5/c1-7(13)6-9(8(2)14)12-10(15)4-5-11(16)17-3/h9H,4-6H2,1-3H3,(H,12,15)
InChIKeyJBOGVBKKYNKVNG-UHFFFAOYSA-N
MW243.26 g/mol
LogP-0.01
Rot. Bonds7

About methyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate

methyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate (PubChem CID 22090377) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate
PubChem CID22090377
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Namemethyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(CC(C)=O)C(C)=O
InChIInChI=1S/C11H17NO5/c1-7(13)6-9(8(2)14)12-10(15)4-5-11(16)17-3/h9H,4-6H2,1-3H3,(H,12,15)
InChIKeyJBOGVBKKYNKVNG-UHFFFAOYSA-N
XLogP-0.01
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate?
The IUPAC name of methyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate (CID 22090377) is methyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate is COC(=O)CCC(=O)NC(CC(C)=O)C(C)=O.
What is the InChIKey of methyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate?
The InChIKey is JBOGVBKKYNKVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-7(13)6-9(8(2)14)12-10(15)4-5-11(16)17-3/h9H,4-6H2,1-3H3,(H,12,15).
What are the key properties of methyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate?
methyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate has a molecular weight of 243.26 g/mol, XLogP of -0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate is sourced from PubChem (CID 22090377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).