4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid

C10H20N2O2S2 — CID 87177968

IUPAC4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid
SMILESCSSCC(C)CN1CCN(C(=O)O)CC1
InChIInChI=1S/C10H20N2O2S2/c1-9(8-16-15-2)7-11-3-5-12(6-4-11)10(13)14/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyDGXRNMHGBNGTOX-UHFFFAOYSA-N
MW264.42 g/mol
LogP1.93
Rot. Bonds5

About 4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid

4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid (PubChem CID 87177968) has the molecular formula C10H20N2O2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid
PubChem CID87177968
Molecular FormulaC10H20N2O2S2
Molecular Weight264.42 g/mol
Exact Mass264.10
IUPAC Name4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid
SMILESCSSCC(C)CN1CCN(C(=O)O)CC1
InChIInChI=1S/C10H20N2O2S2/c1-9(8-16-15-2)7-11-3-5-12(6-4-11)10(13)14/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyDGXRNMHGBNGTOX-UHFFFAOYSA-N
XLogP1.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 177187641
1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone
CID 64996028
2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 2756453
1-(2-methyl-3-methylsulfanylpropyl)piperidin-4-one
CID 63964320
1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone
CID 115872589
2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoacetic acid
CID 2051289
4,7-bis(2-hydroxy-2-phosphonoethyl)-1,4,7-triazonane-1-carboxylic acid
CID 18740682
4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide
CID 153373819
10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 87791716
[4-(2-methylpropyl)piperazin-1-yl]-piperidin-1-ylmethanone
CID 70534208
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 43252018
1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 43251955

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid (CID 87177968) is 4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid is CSSCC(C)CN1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid?
The InChIKey is DGXRNMHGBNGTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S2/c1-9(8-16-15-2)7-11-3-5-12(6-4-11)10(13)14/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid?
4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid has a molecular weight of 264.42 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(methyldisulfanyl)propyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87177968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).