3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid

C11H23N3O2 — CID 101205253

IUPAC3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid
SMILESNCCCC[C@@H]1CN[C@@H](CCC(=O)O)CN1
InChIInChI=1S/C11H23N3O2/c12-6-2-1-3-9-7-14-10(8-13-9)4-5-11(15)16/h9-10,13-14H,1-8,12H2,(H,15,16)/t9-,10+/m1/s1
InChIKeyYXCWNJROALBMIL-ZJUUUORDSA-N
MW229.32 g/mol
LogP-0.09
Rot. Bonds7

About 3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid

3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid (PubChem CID 101205253) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid
PubChem CID101205253
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Name3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid
SMILESNCCCC[C@@H]1CN[C@@H](CCC(=O)O)CN1
InChIInChI=1S/C11H23N3O2/c12-6-2-1-3-9-7-14-10(8-13-9)4-5-11(15)16/h9-10,13-14H,1-8,12H2,(H,15,16)/t9-,10+/m1/s1
InChIKeyYXCWNJROALBMIL-ZJUUUORDSA-N
XLogP-0.09
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R,5R)-5-(2-aminoethyl)piperazin-2-yl]propanoic acid
CID 101205272
3-[(2S)-piperazin-2-yl]propanoic acid
CID 86334249
3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid
CID 12071938
heptanedioic acid;hexane-1,6-diamine
CID 174639050
nonanedioic acid;tridecane-1,13-diamine
CID 21330241
12-aminododecanoic acid;hydrochloride
CID 12651573
6-aminohexanoic acid;zinc
CID 175049463
4-[(2S)-aziridin-2-yl]butan-1-ol
CID 99770578
azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid
CID 173314981
4-aminobutanoic acid;dihydrochloride
CID 87111723
6-aminohexanoic acid;3-aminopropanoic acid
CID 87186200
12-aminododecanoic acid;carbamic acid
CID 157488032

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid (CID 101205253) is 3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid is NCCCC[C@@H]1CN[C@@H](CCC(=O)O)CN1.
What is the InChIKey of 3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid?
The InChIKey is YXCWNJROALBMIL-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H23N3O2/c12-6-2-1-3-9-7-14-10(8-13-9)4-5-11(15)16/h9-10,13-14H,1-8,12H2,(H,15,16)/t9-,10+/m1/s1.
What are the key properties of 3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid?
3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid has a molecular weight of 229.32 g/mol, XLogP of -0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid is sourced from PubChem (CID 101205253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).