3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid

C14H27N3O3 — CID 43522452

IUPAC3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid
SMILESCCCCNC(=O)C(C)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C14H27N3O3/c1-3-4-6-15-14(20)12(2)17-10-8-16(9-11-17)7-5-13(18)19/h12H,3-11H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyJHSHYMGLCYHSHW-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.38
Rot. Bonds8

About 3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid

3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 43522452) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid
PubChem CID43522452
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid
SMILESCCCCNC(=O)C(C)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C14H27N3O3/c1-3-4-6-15-14(20)12(2)17-10-8-16(9-11-17)7-5-13(18)19/h12H,3-11H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyJHSHYMGLCYHSHW-UHFFFAOYSA-N
XLogP0.38
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-butylpropanamide
CID 43252705
N-butyl-2-(4-oxopiperidin-1-yl)propanamide
CID 43112432
2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide
CID 43253031
3-[4-[1-(dimethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid
CID 43522466
3-(4-butan-2-ylpiperazin-1-yl)-N-pentylpropanamide
CID 156820113
2-(4-nonylpiperazin-1-yl)propanoic acid
CID 62310084
N-butyl-2-[4-[1-(methylamino)ethyl]piperidin-1-yl]propanamide
CID 63854643
2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 58792652
N-butyl-3-(4-ethylpiperazin-1-yl)propanamide
CID 109012188
2-(3-aminoazetidin-1-yl)-N-butylpropanamide
CID 63760897
N-butyl-3-(4-methylpiperazin-1-yl)propanamide
CID 109012187
4-methyl-1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-4-carboxylic acid
CID 63124499

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid (CID 43522452) is 3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid is CCCCNC(=O)C(C)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is JHSHYMGLCYHSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-3-4-6-15-14(20)12(2)17-10-8-16(9-11-17)7-5-13(18)19/h12H,3-11H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid?
3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 285.39 g/mol, XLogP of 0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).