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

C13H20N2O3S — CID 43238023

IUPAC3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCN(C(=O)CSCCC(=O)O)C1(C#N)CCCCC1
InChIInChI=1S/C13H20N2O3S/c1-15(11(16)9-19-8-5-12(17)18)13(10-14)6-3-2-4-7-13/h2-9H2,1H3,(H,17,18)
InChIKeyCOSNMCURXAVPTB-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.88
Rot. Bonds6

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

3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43238023) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43238023
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCN(C(=O)CSCCC(=O)O)C1(C#N)CCCCC1
InChIInChI=1S/C13H20N2O3S/c1-15(11(16)9-19-8-5-12(17)18)13(10-14)6-3-2-4-7-13/h2-9H2,1H3,(H,17,18)
InChIKeyCOSNMCURXAVPTB-UHFFFAOYSA-N
XLogP1.88
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid (CID 43238023) is 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid is CN(C(=O)CSCCC(=O)O)C1(C#N)CCCCC1.
What is the InChIKey of 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is COSNMCURXAVPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-15(11(16)9-19-8-5-12(17)18)13(10-14)6-3-2-4-7-13/h2-9H2,1H3,(H,17,18).
What are the key properties of 3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 284.38 g/mol, XLogP of 1.88, 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]sulfanylpropanoic acid is sourced from PubChem (CID 43238023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).