2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid

C13H24N2O3S — CID 113499280

IUPAC2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid
SMILESCCSCC(C)NC(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C13H24N2O3S/c1-3-19-9-10(2)14-13(18)15-6-4-11(5-7-15)8-12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyDNWOFIZYOWGYMV-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.02
Rot. Bonds6

About 2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid

2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid (PubChem CID 113499280) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid
PubChem CID113499280
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid
SMILESCCSCC(C)NC(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C13H24N2O3S/c1-3-19-9-10(2)14-13(18)15-6-4-11(5-7-15)8-12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyDNWOFIZYOWGYMV-UHFFFAOYSA-N
XLogP2.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(1-amino-1-oxopropan-2-yl)carbamoyl]piperidin-4-yl]acetic acid
CID 79608340
2-[1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]acetic acid
CID 103112547
2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid
CID 113472935
2-[1-(pentan-2-ylcarbamoyl)piperidin-3-yl]acetic acid
CID 62690824
2-[1-(propylcarbamoyl)piperidin-4-yl]acetic acid
CID 29080141
2-[1-[1-(1H-pyrazol-4-yl)ethylcarbamoyl]piperidin-4-yl]acetic acid
CID 106215532
(3R)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-methylpyrrolidine-1-carboxamide
CID 97030100
3-(hydroxymethyl)-N-(1-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxamide
CID 111444197
3-[(4-hydroxypiperidine-1-carbonyl)amino]butanoic acid
CID 61191657
2-[1-[2-(methylamino)propanoyl]piperidin-4-yl]acetic acid
CID 79615727
3-[1-(1-ethoxypropan-2-ylcarbamoyl)piperidin-4-yl]propanoic acid
CID 62210649
2-[1-(pentan-2-ylcarbamoyl)piperidin-4-yl]oxyacetic acid
CID 63876957

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid (CID 113499280) is 2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid is CCSCC(C)NC(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid?
The InChIKey is DNWOFIZYOWGYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-3-19-9-10(2)14-13(18)15-6-4-11(5-7-15)8-12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid?
2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid has a molecular weight of 288.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 113499280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).