2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C14H25NO3S — CID 81222368

IUPAC2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCCN(C(=O)CSC(C)(C)C(=O)O)C1CCCCC1
InChIInChI=1S/C14H25NO3S/c1-4-15(11-8-6-5-7-9-11)12(16)10-19-14(2,3)13(17)18/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyYZACGOALGGSMCF-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.76
Rot. Bonds6

About 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 81222368) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID81222368
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCCN(C(=O)CSC(C)(C)C(=O)O)C1CCCCC1
InChIInChI=1S/C14H25NO3S/c1-4-15(11-8-6-5-7-9-11)12(16)10-19-14(2,3)13(17)18/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyYZACGOALGGSMCF-UHFFFAOYSA-N
XLogP2.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 81222368) is 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CCN(C(=O)CSC(C)(C)C(=O)O)C1CCCCC1.
What is the InChIKey of 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is YZACGOALGGSMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-4-15(11-8-6-5-7-9-11)12(16)10-19-14(2,3)13(17)18/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 287.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81222368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).