2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

C12H22N2O3S — CID 4025737

IUPAC2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CCC(C)CC1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-9-3-6-14(7-4-9)12(17)13-10(11(15)16)5-8-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyISPRAACXUFFPPR-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.63
Rot. Bonds5

About 2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 4025737) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID4025737
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CCC(C)CC1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-9-3-6-14(7-4-9)12(17)13-10(11(15)16)5-8-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyISPRAACXUFFPPR-UHFFFAOYSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 4025737) is 2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N1CCC(C)CC1)C(=O)O.
What is the InChIKey of 2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ISPRAACXUFFPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9-3-6-14(7-4-9)12(17)13-10(11(15)16)5-8-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 4025737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).