2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid

C12H21NO3S — CID 64748705

IUPAC2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSC1CCC(C)CC1)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-8-3-5-10(6-4-8)17-7-11(12(15)16)13-9(2)14/h8,10-11H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyITHGLFPMIXQNDL-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.89
Rot. Bonds5

About 2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid

2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid (PubChem CID 64748705) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid
PubChem CID64748705
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSC1CCC(C)CC1)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-8-3-5-10(6-4-8)17-7-11(12(15)16)13-9(2)14/h8,10-11H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyITHGLFPMIXQNDL-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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid (CID 64748705) is 2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid is CC(=O)NC(CSC1CCC(C)CC1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid?
The InChIKey is ITHGLFPMIXQNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-8-3-5-10(6-4-8)17-7-11(12(15)16)13-9(2)14/h8,10-11H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid?
2-acetamido-3-(4-methylcyclohexyl)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-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid is sourced from PubChem (CID 64748705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).