2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoic acid

C11H23NO3S — CID 63855976

IUPAC2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoic acid
SMILESCOCCCSCCCCC(C)(N)C(=O)O
InChIInChI=1S/C11H23NO3S/c1-11(12,10(13)14)6-3-4-8-16-9-5-7-15-2/h3-9,12H2,1-2H3,(H,13,14)
InChIKeyNWZSXXGOUUFSGG-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.73
Rot. Bonds10

About 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoic acid

2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoic acid (PubChem CID 63855976) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoic acid.

Molecular Properties

Compound Name2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoic acid
PubChem CID63855976
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoic acid
SMILESCOCCCSCCCCC(C)(N)C(=O)O
InChIInChI=1S/C11H23NO3S/c1-11(12,10(13)14)6-3-4-8-16-9-5-7-15-2/h3-9,12H2,1-2H3,(H,13,14)
InChIKeyNWZSXXGOUUFSGG-UHFFFAOYSA-N
XLogP1.73
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoic 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-6-(3-methoxypropylsulfanyl)-2-methylhexanoic acid?
The IUPAC name of 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoic acid (CID 63855976) is 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoic acid.
What is the SMILES notation for 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoic acid?
The canonical SMILES for 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoic acid is COCCCSCCCCC(C)(N)C(=O)O.
What is the InChIKey of 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoic acid?
The InChIKey is NWZSXXGOUUFSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-11(12,10(13)14)6-3-4-8-16-9-5-7-15-2/h3-9,12H2,1-2H3,(H,13,14).
What are the key properties of 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoic acid?
2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoic acid has a molecular weight of 249.38 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoic acid is sourced from PubChem (CID 63855976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).