2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid

C14H27NO2S — CID 55111419

IUPAC2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid
SMILESCC1CCCC(SCCCCC(C)(N)C(=O)O)C1
InChIInChI=1S/C14H27NO2S/c1-11-6-5-7-12(10-11)18-9-4-3-8-14(2,15)13(16)17/h11-12H,3-10,15H2,1-2H3,(H,16,17)
InChIKeyRSYNXNQOPJCEDJ-UHFFFAOYSA-N
MW273.44 g/mol
LogP3.27
Rot. Bonds7

About 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid

2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid (PubChem CID 55111419) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid
PubChem CID55111419
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Name2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid
SMILESCC1CCCC(SCCCCC(C)(N)C(=O)O)C1
InChIInChI=1S/C14H27NO2S/c1-11-6-5-7-12(10-11)18-9-4-3-8-14(2,15)13(16)17/h11-12H,3-10,15H2,1-2H3,(H,16,17)
InChIKeyRSYNXNQOPJCEDJ-UHFFFAOYSA-N
XLogP3.27
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic 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-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid?
The IUPAC name of 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid (CID 55111419) is 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid.
What is the SMILES notation for 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid?
The canonical SMILES for 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid is CC1CCCC(SCCCCC(C)(N)C(=O)O)C1.
What is the InChIKey of 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid?
The InChIKey is RSYNXNQOPJCEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-11-6-5-7-12(10-11)18-9-4-3-8-14(2,15)13(16)17/h11-12H,3-10,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid?
2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid has a molecular weight of 273.44 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid is sourced from PubChem (CID 55111419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).