methyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate

C11H20N4O4 — CID 54874546

IUPACmethyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)C(N)CC(N)=O)CC1
InChIInChI=1S/C11H20N4O4/c1-19-10(17)7-14-2-4-15(5-3-14)11(18)8(12)6-9(13)16/h8H,2-7,12H2,1H3,(H2,13,16)
InChIKeyADYHZEDYSBHMQE-UHFFFAOYSA-N
MW272.31 g/mol
LogP-2.49
Rot. Bonds5

About methyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate

methyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate (PubChem CID 54874546) has the molecular formula C11H20N4O4 and a molecular weight of 272.31 g/mol. Its IUPAC name is methyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate
PubChem CID54874546
Molecular FormulaC11H20N4O4
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Namemethyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)C(N)CC(N)=O)CC1
InChIInChI=1S/C11H20N4O4/c1-19-10(17)7-14-2-4-15(5-3-14)11(18)8(12)6-9(13)16/h8H,2-7,12H2,1H3,(H2,13,16)
InChIKeyADYHZEDYSBHMQE-UHFFFAOYSA-N
XLogP-2.49
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 5-2.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate (CID 54874546) is methyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate is COC(=O)CN1CCN(C(=O)C(N)CC(N)=O)CC1.
What is the InChIKey of methyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate?
The InChIKey is ADYHZEDYSBHMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O4/c1-19-10(17)7-14-2-4-15(5-3-14)11(18)8(12)6-9(13)16/h8H,2-7,12H2,1H3,(H2,13,16).
What are the key properties of methyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate?
methyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate has a molecular weight of 272.31 g/mol, XLogP of -2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]acetate is sourced from PubChem (CID 54874546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).