3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]butanoic acid

C15H28N2O3S — CID 81049909

IUPAC3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]butanoic acid
SMILESCSCC(C)CNC(=O)N1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C15H28N2O3S/c1-11(10-21-3)8-16-15(20)17-6-4-5-13(9-17)12(2)7-14(18)19/h11-13H,4-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyXEIPGYHEHBEOHW-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.52
Rot. Bonds7

About 3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]butanoic acid

3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]butanoic acid (PubChem CID 81049909) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is 3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]butanoic acid
PubChem CID81049909
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]butanoic acid
SMILESCSCC(C)CNC(=O)N1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C15H28N2O3S/c1-11(10-21-3)8-16-15(20)17-6-4-5-13(9-17)12(2)7-14(18)19/h11-13H,4-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyXEIPGYHEHBEOHW-UHFFFAOYSA-N
XLogP2.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]butanoic acid
CID 81046948
3-[1-(2-methoxypropylcarbamoyl)piperidin-3-yl]butanoic acid
CID 102699639
3-[1-(2,2-dimethylpropylcarbamoyl)piperidin-3-yl]butanoic acid
CID 81046077
3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]propanoic acid
CID 63959654
3-[1-(2-methylpentan-3-ylcarbamoyl)piperidin-3-yl]butanoic acid
CID 81047521
3-[1-(3-ethoxypropylcarbamoyl)piperidin-3-yl]butanoic acid
CID 81048987
3-[1-[2-[ethyl(methyl)amino]ethylcarbamoyl]piperidin-3-yl]butanoic acid
CID 81048995
3-[1-[2-(methylamino)acetyl]piperidin-3-yl]butanoic acid
CID 81046132
3-[1-(2,2-difluoroacetyl)piperidin-3-yl]butanoic acid
CID 103513401
4-methyl-5-[(3-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 82682847
3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid
CID 81047677
4-[(3-carbamoylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 81072984

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]butanoic acid (CID 81049909) is 3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]butanoic acid is CSCC(C)CNC(=O)N1CCCC(C(C)CC(=O)O)C1.
What is the InChIKey of 3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]butanoic acid?
The InChIKey is XEIPGYHEHBEOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-11(10-21-3)8-16-15(20)17-6-4-5-13(9-17)12(2)7-14(18)19/h11-13H,4-10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]butanoic acid?
3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]butanoic acid has a molecular weight of 316.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81049909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).