2-amino-4-butylsulfanyl-2-ethylbutanoic acid

C10H21NO2S — CID 22221654

IUPAC2-amino-4-butylsulfanyl-2-ethylbutanoic acid
SMILESCCCCSCCC(N)(CC)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-3-5-7-14-8-6-10(11,4-2)9(12)13/h3-8,11H2,1-2H3,(H,12,13)
InChIKeyOFXUVMKGWMUFON-UHFFFAOYSA-N
MW219.35 g/mol
LogP2.10
Rot. Bonds8

About 2-amino-4-butylsulfanyl-2-ethylbutanoic acid

2-amino-4-butylsulfanyl-2-ethylbutanoic acid (PubChem CID 22221654) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-amino-4-butylsulfanyl-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-butylsulfanyl-2-ethylbutanoic acid
PubChem CID22221654
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name2-amino-4-butylsulfanyl-2-ethylbutanoic acid
SMILESCCCCSCCC(N)(CC)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-3-5-7-14-8-6-10(11,4-2)9(12)13/h3-8,11H2,1-2H3,(H,12,13)
InChIKeyOFXUVMKGWMUFON-UHFFFAOYSA-N
XLogP2.10
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.10
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-4-butylsulfanyl-2-ethylbutanoic acid?
The IUPAC name of 2-amino-4-butylsulfanyl-2-ethylbutanoic acid (CID 22221654) is 2-amino-4-butylsulfanyl-2-ethylbutanoic acid.
What is the SMILES notation for 2-amino-4-butylsulfanyl-2-ethylbutanoic acid?
The canonical SMILES for 2-amino-4-butylsulfanyl-2-ethylbutanoic acid is CCCCSCCC(N)(CC)C(=O)O.
What is the InChIKey of 2-amino-4-butylsulfanyl-2-ethylbutanoic acid?
The InChIKey is OFXUVMKGWMUFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-3-5-7-14-8-6-10(11,4-2)9(12)13/h3-8,11H2,1-2H3,(H,12,13).
What are the key properties of 2-amino-4-butylsulfanyl-2-ethylbutanoic acid?
2-amino-4-butylsulfanyl-2-ethylbutanoic acid has a molecular weight of 219.35 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-butylsulfanyl-2-ethylbutanoic acid is sourced from PubChem (CID 22221654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).