2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid

C13H23NO3S — CID 43237474

IUPAC2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC1CCCC(C)C1C)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-8-5-4-6-11(9(8)2)14-12(15)7-18-10(3)13(16)17/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyNPMUURFTVNWYPI-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.13
Rot. Bonds5

About 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid

2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237474) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237474
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC1CCCC(C)C1C)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-8-5-4-6-11(9(8)2)14-12(15)7-18-10(3)13(16)17/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyNPMUURFTVNWYPI-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43237474) is 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid is CC(SCC(=O)NC1CCCC(C)C1C)C(=O)O.
What is the InChIKey of 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is NPMUURFTVNWYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-8-5-4-6-11(9(8)2)14-12(15)7-18-10(3)13(16)17/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 273.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).