2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C15H24N2O3S — CID 105353702

IUPAC2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)N(C)C1(C#N)CCCCC1)C(=O)O
InChIInChI=1S/C15H24N2O3S/c1-11(2)13(14(19)20)21-9-12(18)17(3)15(10-16)7-5-4-6-8-15/h11,13H,4-9H2,1-3H3,(H,19,20)
InChIKeyMXYFUJCCNIBEKY-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.51
Rot. Bonds6

About 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105353702) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID105353702
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)N(C)C1(C#N)CCCCC1)C(=O)O
InChIInChI=1S/C15H24N2O3S/c1-11(2)13(14(19)20)21-9-12(18)17(3)15(10-16)7-5-4-6-8-15/h11,13H,4-9H2,1-3H3,(H,19,20)
InChIKeyMXYFUJCCNIBEKY-UHFFFAOYSA-N
XLogP2.51
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 105353702) is 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)C(SCC(=O)N(C)C1(C#N)CCCCC1)C(=O)O.
What is the InChIKey of 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is MXYFUJCCNIBEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-11(2)13(14(19)20)21-9-12(18)17(3)15(10-16)7-5-4-6-8-15/h11,13H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 312.44 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105353702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).