2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid

C13H20N2O3S — CID 43237509

IUPAC2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)N(C)C1(C#N)CCCCC1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-10(12(17)18)19-8-11(16)15(2)13(9-14)6-4-3-5-7-13/h10H,3-8H2,1-2H3,(H,17,18)
InChIKeyBQKDDFYPUQCFST-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.88
Rot. Bonds5

About 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid

2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237509) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237509
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)N(C)C1(C#N)CCCCC1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-10(12(17)18)19-8-11(16)15(2)13(9-14)6-4-3-5-7-13/h10H,3-8H2,1-2H3,(H,17,18)
InChIKeyBQKDDFYPUQCFST-UHFFFAOYSA-N
XLogP1.88
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.88
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]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid (CID 43237509) is 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid is CC(SCC(=O)N(C)C1(C#N)CCCCC1)C(=O)O.
What is the InChIKey of 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is BQKDDFYPUQCFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10(12(17)18)19-8-11(16)15(2)13(9-14)6-4-3-5-7-13/h10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid?
2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 284.38 g/mol, XLogP of 1.88, 5 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]sulfanylpropanoic acid is sourced from PubChem (CID 43237509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).