2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid

C13H24N2O3S — CID 114236135

IUPAC2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid
SMILESCNC(C)(CCSCC(=O)N1CCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-13(14-2,12(17)18)6-9-19-10-11(16)15-7-4-3-5-8-15/h14H,3-10H2,1-2H3,(H,17,18)
InChIKeyVLEGZIXHIRPOEB-UHFFFAOYSA-N
MW288.41 g/mol
LogP1.18
Rot. Bonds7

About 2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid

2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid (PubChem CID 114236135) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid
PubChem CID114236135
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid
SMILESCNC(C)(CCSCC(=O)N1CCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-13(14-2,12(17)18)6-9-19-10-11(16)15-7-4-3-5-8-15/h14H,3-10H2,1-2H3,(H,17,18)
InChIKeyVLEGZIXHIRPOEB-UHFFFAOYSA-N
XLogP1.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.18
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-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
2-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpropanoic acid
CID 79015410
1-(azepan-1-yl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 66114073
2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid
CID 107756213
2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone
CID 66232817
N-(2-amino-2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide;hydrochloride
CID 119630529
2-(azepane-1-carbonylamino)-2-methylbutanoic acid
CID 79793590
2-methyl-2-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid
CID 79801349
2-(azepane-1-carbonylamino)-2-methylpentanoic acid
CID 61188531
4-(azocan-1-yl)-2-methyl-2-(methylamino)pentanoic acid
CID 64726747
2-(2-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 66221215

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid (CID 114236135) is 2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid is CNC(C)(CCSCC(=O)N1CCCCC1)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid?
The InChIKey is VLEGZIXHIRPOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-13(14-2,12(17)18)6-9-19-10-11(16)15-7-4-3-5-8-15/h14H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid?
2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid has a molecular weight of 288.41 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoic acid is sourced from PubChem (CID 114236135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).