2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid

C13H25N3O2S — CID 83041982

IUPAC2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CCN(C(CC)C(N)=S)CC1
InChIInChI=1S/C13H25N3O2S/c1-3-5-11(13(17)18)16-8-6-15(7-9-16)10(4-2)12(14)19/h10-11H,3-9H2,1-2H3,(H2,14,19)(H,17,18)
InChIKeyBQMMEBGANGLPID-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.92
Rot. Bonds7

About 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid

2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid (PubChem CID 83041982) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid
PubChem CID83041982
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CCN(C(CC)C(N)=S)CC1
InChIInChI=1S/C13H25N3O2S/c1-3-5-11(13(17)18)16-8-6-15(7-9-16)10(4-2)12(14)19/h10-11H,3-9H2,1-2H3,(H2,14,19)(H,17,18)
InChIKeyBQMMEBGANGLPID-UHFFFAOYSA-N
XLogP0.92
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
CID 63341754
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]acetamide
CID 63341842
2-(4-butanoylpiperazin-1-yl)butanethioamide
CID 63340184
2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 171085146
2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 23528355
2-(azepan-1-yl)pentanoic acid
CID 43866463
ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
CID 63344052
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide
CID 63344139
4-(1-amino-1-sulfanylidenepentan-2-yl)-N,N-diethylpiperazine-1-carboxamide
CID 79162161
4-(1-amino-1-sulfanylidenepentan-2-yl)-N-tert-butylpiperazine-1-carboxamide
CID 63341503
2-(4-methylpiperidin-1-yl)pentanoic acid
CID 43866458

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid?
The IUPAC name of 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid (CID 83041982) is 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid?
The canonical SMILES for 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid is CCCC(C(=O)O)N1CCN(C(CC)C(N)=S)CC1.
What is the InChIKey of 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid?
The InChIKey is BQMMEBGANGLPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-3-5-11(13(17)18)16-8-6-15(7-9-16)10(4-2)12(14)19/h10-11H,3-9H2,1-2H3,(H2,14,19)(H,17,18).
What are the key properties of 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid?
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid has a molecular weight of 287.43 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 83041982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).