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

C14H22N2O3S — CID 66138270

IUPAC3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C14H22N2O3S/c1-11(8-13(18)19)20-9-12(17)16(2)14(10-15)6-4-3-5-7-14/h11H,3-9H2,1-2H3,(H,18,19)
InChIKeyXVNSFJXIBJZRLH-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.27
Rot. Bonds6

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

3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 66138270) 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]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID66138270
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C14H22N2O3S/c1-11(8-13(18)19)20-9-12(17)16(2)14(10-15)6-4-3-5-7-14/h11H,3-9H2,1-2H3,(H,18,19)
InChIKeyXVNSFJXIBJZRLH-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
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]sulfanylbutanoic acid?
The IUPAC name of 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylbutanoic acid (CID 66138270) is 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylbutanoic acid is CC(CC(=O)O)SCC(=O)N(C)C1(C#N)CCCCC1.
What is the InChIKey of 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is XVNSFJXIBJZRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-11(8-13(18)19)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]sulfanylbutanoic acid?
3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.27, 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]sulfanylbutanoic acid is sourced from PubChem (CID 66138270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).