3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid

C13H25N3O3 — CID 65228752

IUPAC3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid
SMILESCC(C)C(CN)C(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-10(2)11(9-14)13(19)16-7-5-15(6-8-16)4-3-12(17)18/h10-11H,3-9,14H2,1-2H3,(H,17,18)
InChIKeyISALFXSFIAVMPU-UHFFFAOYSA-N
MW271.36 g/mol
LogP-0.16
Rot. Bonds6

About 3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid

3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid (PubChem CID 65228752) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid
PubChem CID65228752
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid
SMILESCC(C)C(CN)C(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-10(2)11(9-14)13(19)16-7-5-15(6-8-16)4-3-12(17)18/h10-11H,3-9,14H2,1-2H3,(H,17,18)
InChIKeyISALFXSFIAVMPU-UHFFFAOYSA-N
XLogP-0.16
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid
CID 61160075
2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
CID 65227122
3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid
CID 61162188
3-[4-(3-methylbutan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61185961
3-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 43522243
1-[2-(aminomethyl)-3-methylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 65228007
3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61188640
3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
CID 22889167
3-[4-(methylcarbamoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 138985460
2-amino-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one
CID 59935068
3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid
CID 62104961
1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one
CID 43251783

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid (CID 65228752) is 3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid is CC(C)C(CN)C(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid?
The InChIKey is ISALFXSFIAVMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-10(2)11(9-14)13(19)16-7-5-15(6-8-16)4-3-12(17)18/h10-11H,3-9,14H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid?
3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65228752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).