2-methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid

C12H24N4O3 — CID 55007181

IUPAC2-methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCN1CCNCC1)C(=O)O
InChIInChI=1S/C12H24N4O3/c1-10(11(17)18)9-15(2)12(19)14-5-8-16-6-3-13-4-7-16/h10,13H,3-9H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyLLGFGYWLUHNXNA-UHFFFAOYSA-N
MW272.35 g/mol
LogP-0.75
Rot. Bonds6

About 2-methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid

2-methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid (PubChem CID 55007181) has the molecular formula C12H24N4O3 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid
PubChem CID55007181
Molecular FormulaC12H24N4O3
Molecular Weight272.35 g/mol
Exact Mass272.18
IUPAC Name2-methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCN1CCNCC1)C(=O)O
InChIInChI=1S/C12H24N4O3/c1-10(11(17)18)9-15(2)12(19)14-5-8-16-6-3-13-4-7-16/h10,13H,3-9H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyLLGFGYWLUHNXNA-UHFFFAOYSA-N
XLogP-0.75
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid (CID 55007181) is 2-methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid is CC(CN(C)C(=O)NCCN1CCNCC1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid?
The InChIKey is LLGFGYWLUHNXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O3/c1-10(11(17)18)9-15(2)12(19)14-5-8-16-6-3-13-4-7-16/h10,13H,3-9H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid?
2-methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid has a molecular weight of 272.35 g/mol, XLogP of -0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(2-piperazin-1-ylethylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 55007181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).