2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid

C12H23N3O3 — CID 113307645

IUPAC2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)C(C)(C)CN)CC1
InChIInChI=1S/C12H23N3O3/c1-9(10(16)17)14-4-6-15(7-5-14)11(18)12(2,3)8-13/h9H,4-8,13H2,1-3H3,(H,16,17)
InChIKeyROYAVFAOUZBBNM-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.41
Rot. Bonds4

About 2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid

2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid (PubChem CID 113307645) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid
PubChem CID113307645
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)C(C)(C)CN)CC1
InChIInChI=1S/C12H23N3O3/c1-9(10(16)17)14-4-6-15(7-5-14)11(18)12(2,3)8-13/h9H,4-8,13H2,1-3H3,(H,16,17)
InChIKeyROYAVFAOUZBBNM-UHFFFAOYSA-N
XLogP-0.41
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid (CID 113307645) is 2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)C(C)(C)CN)CC1.
What is the InChIKey of 2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid?
The InChIKey is ROYAVFAOUZBBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-9(10(16)17)14-4-6-15(7-5-14)11(18)12(2,3)8-13/h9H,4-8,13H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid?
2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid has a molecular weight of 257.33 g/mol, XLogP of -0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 113307645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).