2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid

C12H23N3O3 — CID 79811102

IUPAC2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid
SMILESCCC(C)(N)C(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-4-12(3,13)11(18)15-7-5-14(6-8-15)9(2)10(16)17/h9H,4-8,13H2,1-3H3,(H,16,17)
InChIKeyJISXFXVJIVDKHK-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.27
Rot. Bonds4

About 2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid

2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid (PubChem CID 79811102) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid
PubChem CID79811102
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid
SMILESCCC(C)(N)C(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-4-12(3,13)11(18)15-7-5-14(6-8-15)9(2)10(16)17/h9H,4-8,13H2,1-3H3,(H,16,17)
InChIKeyJISXFXVJIVDKHK-UHFFFAOYSA-N
XLogP-0.27
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 ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid
CID 28705148
2-[4-(3-amino-2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid
CID 113307645
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
2-amino-2-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 79796512
2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid
CID 63833922
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
2-[4-[ethyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62311309
2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012378
2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one
CID 79804944
2-amino-2-methyl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 79805632
2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid
CID 62317940
2-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 104552966

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid (CID 79811102) is 2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid is CCC(C)(N)C(=O)N1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid?
The InChIKey is JISXFXVJIVDKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-4-12(3,13)11(18)15-7-5-14(6-8-15)9(2)10(16)17/h9H,4-8,13H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid?
2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid has a molecular weight of 257.33 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-2-methylbutanoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 79811102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).