2-amino-5-butylsulfanyl-3,5-dimethylhexanoic acid

C12H25NO2S — CID 22326392

IUPAC2-amino-5-butylsulfanyl-3,5-dimethylhexanoic acid
SMILESCCCCSC(C)(C)CC(C)C(N)C(=O)O
InChIInChI=1S/C12H25NO2S/c1-5-6-7-16-12(3,4)8-9(2)10(13)11(14)15/h9-10H,5-8,13H2,1-4H3,(H,14,15)
InChIKeyJNSJWQNOFODLLE-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.74
Rot. Bonds8

About 2-amino-5-butylsulfanyl-3,5-dimethylhexanoic acid

2-amino-5-butylsulfanyl-3,5-dimethylhexanoic acid (PubChem CID 22326392) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-amino-5-butylsulfanyl-3,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2-amino-5-butylsulfanyl-3,5-dimethylhexanoic acid
PubChem CID22326392
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-amino-5-butylsulfanyl-3,5-dimethylhexanoic acid
SMILESCCCCSC(C)(C)CC(C)C(N)C(=O)O
InChIInChI=1S/C12H25NO2S/c1-5-6-7-16-12(3,4)8-9(2)10(13)11(14)15/h9-10H,5-8,13H2,1-4H3,(H,14,15)
InChIKeyJNSJWQNOFODLLE-UHFFFAOYSA-N
XLogP2.74
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-butylsulfanyl-3,5-dimethylhexanoic acid?
The IUPAC name of 2-amino-5-butylsulfanyl-3,5-dimethylhexanoic acid (CID 22326392) is 2-amino-5-butylsulfanyl-3,5-dimethylhexanoic acid.
What is the SMILES notation for 2-amino-5-butylsulfanyl-3,5-dimethylhexanoic acid?
The canonical SMILES for 2-amino-5-butylsulfanyl-3,5-dimethylhexanoic acid is CCCCSC(C)(C)CC(C)C(N)C(=O)O.
What is the InChIKey of 2-amino-5-butylsulfanyl-3,5-dimethylhexanoic acid?
The InChIKey is JNSJWQNOFODLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-5-6-7-16-12(3,4)8-9(2)10(13)11(14)15/h9-10H,5-8,13H2,1-4H3,(H,14,15).
What are the key properties of 2-amino-5-butylsulfanyl-3,5-dimethylhexanoic acid?
2-amino-5-butylsulfanyl-3,5-dimethylhexanoic acid has a molecular weight of 247.40 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-butylsulfanyl-3,5-dimethylhexanoic acid is sourced from PubChem (CID 22326392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).