2-[[(4-acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid

C13H23N3O4 — CID 65218976

IUPAC2-[[(4-acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)N1CCN(C(C)=O)CC1)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-3-4-11(12(18)19)9-14-13(20)16-7-5-15(6-8-16)10(2)17/h11H,3-9H2,1-2H3,(H,14,20)(H,18,19)
InChIKeyJCNJQBWRBCZNQY-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.36
Rot. Bonds5

About 2-[[(4-acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid

2-[[(4-acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid (PubChem CID 65218976) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[[(4-acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(4-acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid
PubChem CID65218976
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name2-[[(4-acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)N1CCN(C(C)=O)CC1)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-3-4-11(12(18)19)9-14-13(20)16-7-5-15(6-8-16)10(2)17/h11H,3-9H2,1-2H3,(H,14,20)(H,18,19)
InChIKeyJCNJQBWRBCZNQY-UHFFFAOYSA-N
XLogP0.36
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid?
The IUPAC name of 2-[[(4-acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid (CID 65218976) is 2-[[(4-acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(4-acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(4-acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid is CCCC(CNC(=O)N1CCN(C(C)=O)CC1)C(=O)O.
What is the InChIKey of 2-[[(4-acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid?
The InChIKey is JCNJQBWRBCZNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-3-4-11(12(18)19)9-14-13(20)16-7-5-15(6-8-16)10(2)17/h11H,3-9H2,1-2H3,(H,14,20)(H,18,19).
What are the key properties of 2-[[(4-acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid?
2-[[(4-acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid has a molecular weight of 285.34 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-acetylpiperazine-1-carbonyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 65218976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).