(2S)-2-amino-3-(2-ethylcyclohexyl)sulfanyl-3-methylbutanoic acid

C13H25NO2S — CID 106443067

IUPAC(2S)-2-amino-3-(2-ethylcyclohexyl)sulfanyl-3-methylbutanoic acid
SMILESCCC1CCCCC1SC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C13H25NO2S/c1-4-9-7-5-6-8-10(9)17-13(2,3)11(14)12(15)16/h9-11H,4-8,14H2,1-3H3,(H,15,16)/t9?,10?,11-/m0/s1
InChIKeyGPEADTKJJBXJLG-ILDUYXDCSA-N
MW259.41 g/mol
LogP2.88
Rot. Bonds5

About (2S)-2-amino-3-(2-ethylcyclohexyl)sulfanyl-3-methylbutanoic acid

(2S)-2-amino-3-(2-ethylcyclohexyl)sulfanyl-3-methylbutanoic acid (PubChem CID 106443067) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-ethylcyclohexyl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-ethylcyclohexyl)sulfanyl-3-methylbutanoic acid
PubChem CID106443067
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name(2S)-2-amino-3-(2-ethylcyclohexyl)sulfanyl-3-methylbutanoic acid
SMILESCCC1CCCCC1SC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C13H25NO2S/c1-4-9-7-5-6-8-10(9)17-13(2,3)11(14)12(15)16/h9-11H,4-8,14H2,1-3H3,(H,15,16)/t9?,10?,11-/m0/s1
InChIKeyGPEADTKJJBXJLG-ILDUYXDCSA-N
XLogP2.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-ethylcyclohexyl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-ethylcyclohexyl)sulfanyl-3-methylbutanoic acid (CID 106443067) is (2S)-2-amino-3-(2-ethylcyclohexyl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-ethylcyclohexyl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-ethylcyclohexyl)sulfanyl-3-methylbutanoic acid is CCC1CCCCC1SC(C)(C)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-ethylcyclohexyl)sulfanyl-3-methylbutanoic acid?
The InChIKey is GPEADTKJJBXJLG-ILDUYXDCSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-4-9-7-5-6-8-10(9)17-13(2,3)11(14)12(15)16/h9-11H,4-8,14H2,1-3H3,(H,15,16)/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2-ethylcyclohexyl)sulfanyl-3-methylbutanoic acid?
(2S)-2-amino-3-(2-ethylcyclohexyl)sulfanyl-3-methylbutanoic acid has a molecular weight of 259.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-ethylcyclohexyl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106443067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).