3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid

C13H23NO3S — CID 66138743

IUPAC3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)N(C)C1CCCCC1
InChIInChI=1S/C13H23NO3S/c1-10(8-13(16)17)18-9-12(15)14(2)11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyGJNAIZYSGPETEQ-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.37
Rot. Bonds6

About 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid

3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 66138743) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID66138743
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)N(C)C1CCCCC1
InChIInChI=1S/C13H23NO3S/c1-10(8-13(16)17)18-9-12(15)14(2)11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyGJNAIZYSGPETEQ-UHFFFAOYSA-N
XLogP2.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid (CID 66138743) is 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid is CC(CC(=O)O)SCC(=O)N(C)C1CCCCC1.
What is the InChIKey of 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is GJNAIZYSGPETEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-10(8-13(16)17)18-9-12(15)14(2)11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 273.40 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 66138743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).