dimethyl 2-(4-oxopentanoylamino)pentanedioate

C12H19NO6 — CID 54470181

IUPACdimethyl 2-(4-oxopentanoylamino)pentanedioate
SMILESCOC(=O)CCC(NC(=O)CCC(C)=O)C(=O)OC
InChIInChI=1S/C12H19NO6/c1-8(14)4-6-10(15)13-9(12(17)19-3)5-7-11(16)18-2/h9H,4-7H2,1-3H3,(H,13,15)
InChIKeyXHTYEUXTESSMLW-UHFFFAOYSA-N
MW273.28 g/mol
LogP-0.03
Rot. Bonds8

About dimethyl 2-(4-oxopentanoylamino)pentanedioate

dimethyl 2-(4-oxopentanoylamino)pentanedioate (PubChem CID 54470181) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is dimethyl 2-(4-oxopentanoylamino)pentanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-oxopentanoylamino)pentanedioate
PubChem CID54470181
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namedimethyl 2-(4-oxopentanoylamino)pentanedioate
SMILESCOC(=O)CCC(NC(=O)CCC(C)=O)C(=O)OC
InChIInChI=1S/C12H19NO6/c1-8(14)4-6-10(15)13-9(12(17)19-3)5-7-11(16)18-2/h9H,4-7H2,1-3H3,(H,13,15)
InChIKeyXHTYEUXTESSMLW-UHFFFAOYSA-N
XLogP-0.03
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate
CID 59384171
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
[(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride
CID 10570288
methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
CID 11973839
2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 177284966
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256
dimethyl 2-acetamidononanedioate
CID 71387450
dimethyl 2-(sulfanylamino)pentanedioate
CID 143531965
dimethyl (2S)-2-[11-(prop-2-enoylamino)undecanoylamino]pentanedioate
CID 10501837
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-oxopentanoylamino)pentanedioate?
The IUPAC name of dimethyl 2-(4-oxopentanoylamino)pentanedioate (CID 54470181) is dimethyl 2-(4-oxopentanoylamino)pentanedioate.
What is the SMILES notation for dimethyl 2-(4-oxopentanoylamino)pentanedioate?
The canonical SMILES for dimethyl 2-(4-oxopentanoylamino)pentanedioate is COC(=O)CCC(NC(=O)CCC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-oxopentanoylamino)pentanedioate?
The InChIKey is XHTYEUXTESSMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-8(14)4-6-10(15)13-9(12(17)19-3)5-7-11(16)18-2/h9H,4-7H2,1-3H3,(H,13,15).
What are the key properties of dimethyl 2-(4-oxopentanoylamino)pentanedioate?
dimethyl 2-(4-oxopentanoylamino)pentanedioate has a molecular weight of 273.28 g/mol, XLogP of -0.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-oxopentanoylamino)pentanedioate is sourced from PubChem (CID 54470181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).