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

C14H22N2O3S — CID 64915307

IUPAC3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(=O)N(C)C1(C#N)CCCCC1)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-11(13(18)19)8-20-9-12(17)16(2)14(10-15)6-4-3-5-7-14/h11H,3-9H2,1-2H3,(H,18,19)
InChIKeyAZUQJCPHKGTIJQ-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.13
Rot. Bonds6

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

3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 64915307) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID64915307
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(=O)N(C)C1(C#N)CCCCC1)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-11(13(18)19)8-20-9-12(17)16(2)14(10-15)6-4-3-5-7-14/h11H,3-9H2,1-2H3,(H,18,19)
InChIKeyAZUQJCPHKGTIJQ-UHFFFAOYSA-N
XLogP2.13
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 64915307) is 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CC(CSCC(=O)N(C)C1(C#N)CCCCC1)C(=O)O.
What is the InChIKey of 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is AZUQJCPHKGTIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-11(13(18)19)8-20-9-12(17)16(2)14(10-15)6-4-3-5-7-14/h11H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 64915307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).