2-amino-4-(2-ethylcyclohexyl)sulfanylbutanoic acid

C12H23NO2S — CID 63863409

IUPAC2-amino-4-(2-ethylcyclohexyl)sulfanylbutanoic acid
SMILESCCC1CCCCC1SCCC(N)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-2-9-5-3-4-6-11(9)16-8-7-10(13)12(14)15/h9-11H,2-8,13H2,1H3,(H,14,15)
InChIKeyIDHIIDJFSJLDAK-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.49
Rot. Bonds6

About 2-amino-4-(2-ethylcyclohexyl)sulfanylbutanoic acid

2-amino-4-(2-ethylcyclohexyl)sulfanylbutanoic acid (PubChem CID 63863409) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-amino-4-(2-ethylcyclohexyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-(2-ethylcyclohexyl)sulfanylbutanoic acid
PubChem CID63863409
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-amino-4-(2-ethylcyclohexyl)sulfanylbutanoic acid
SMILESCCC1CCCCC1SCCC(N)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-2-9-5-3-4-6-11(9)16-8-7-10(13)12(14)15/h9-11H,2-8,13H2,1H3,(H,14,15)
InChIKeyIDHIIDJFSJLDAK-UHFFFAOYSA-N
XLogP2.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-4-(2-ethylcyclohexyl)sulfanylbutanoic 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-4-(2-ethylcyclohexyl)sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-(2-ethylcyclohexyl)sulfanylbutanoic acid (CID 63863409) is 2-amino-4-(2-ethylcyclohexyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-(2-ethylcyclohexyl)sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-(2-ethylcyclohexyl)sulfanylbutanoic acid is CCC1CCCCC1SCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-(2-ethylcyclohexyl)sulfanylbutanoic acid?
The InChIKey is IDHIIDJFSJLDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-2-9-5-3-4-6-11(9)16-8-7-10(13)12(14)15/h9-11H,2-8,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-4-(2-ethylcyclohexyl)sulfanylbutanoic acid?
2-amino-4-(2-ethylcyclohexyl)sulfanylbutanoic acid has a molecular weight of 245.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-ethylcyclohexyl)sulfanylbutanoic acid is sourced from PubChem (CID 63863409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).