2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid

C12H22N2O3S — CID 63122631

IUPAC2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1(C)CCNCC1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-12(4-6-13-7-5-12)11(17)14-9(10(15)16)3-8-18-2/h9,13H,3-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyJZFOOXZMIUKNGO-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.70
Rot. Bonds6

About 2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 63122631) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID63122631
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1(C)CCNCC1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-12(4-6-13-7-5-12)11(17)14-9(10(15)16)3-8-18-2/h9,13H,3-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyJZFOOXZMIUKNGO-UHFFFAOYSA-N
XLogP0.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63141298
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61160012
2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid
CID 63141860
(2R)-2-[(1-methylcyclopropanecarbonyl)amino]pentanoic acid
CID 165451319
(2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 7128712
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910190
(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid
CID 104983323
(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61408606
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63162019
(2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid
CID 126426793

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 63122631) is 2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C1(C)CCNCC1)C(=O)O.
What is the InChIKey of 2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is JZFOOXZMIUKNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-12(4-6-13-7-5-12)11(17)14-9(10(15)16)3-8-18-2/h9,13H,3-8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 274.39 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 63122631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).