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

C12H18N2O3S — CID 43091371

IUPAC2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC1(C#N)CCCCC1)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-9(11(16)17)18-7-10(15)14-12(8-13)5-3-2-4-6-12/h9H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyFRDJPJCCFHJRIV-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.54
Rot. Bonds5

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

2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43091371) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43091371
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC1(C#N)CCCCC1)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-9(11(16)17)18-7-10(15)14-12(8-13)5-3-2-4-6-12/h9H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyFRDJPJCCFHJRIV-UHFFFAOYSA-N
XLogP1.54
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43091371) is 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid is CC(SCC(=O)NC1(C#N)CCCCC1)C(=O)O.
What is the InChIKey of 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is FRDJPJCCFHJRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9(11(16)17)18-7-10(15)14-12(8-13)5-3-2-4-6-12/h9H,2-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43091371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).