2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid

C12H21NO3S — CID 43237391

IUPAC2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC1CCCCC1C)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-8-5-3-4-6-10(8)13-11(14)7-17-9(2)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyOFZOVPCOMSTTQR-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.89
Rot. Bonds5

About 2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid

2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237391) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237391
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC1CCCCC1C)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-8-5-3-4-6-10(8)13-11(14)7-17-9(2)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyOFZOVPCOMSTTQR-UHFFFAOYSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43237391) is 2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid is CC(SCC(=O)NC1CCCCC1C)C(=O)O.
What is the InChIKey of 2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is OFZOVPCOMSTTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-8-5-3-4-6-10(8)13-11(14)7-17-9(2)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 259.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).