2-(butylamino)-4-butylsulfinylbutanoic acid

C12H25NO3S — CID 87899163

IUPAC2-(butylamino)-4-butylsulfinylbutanoic acid
SMILESCCCCNC(CCS(=O)CCCC)C(=O)O
InChIInChI=1S/C12H25NO3S/c1-3-5-8-13-11(12(14)15)7-10-17(16)9-6-4-2/h11,13H,3-10H2,1-2H3,(H,14,15)
InChIKeyRVEHXBAKPIHWBO-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.77
Rot. Bonds11

About 2-(butylamino)-4-butylsulfinylbutanoic acid

2-(butylamino)-4-butylsulfinylbutanoic acid (PubChem CID 87899163) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 2-(butylamino)-4-butylsulfinylbutanoic acid.

Molecular Properties

Compound Name2-(butylamino)-4-butylsulfinylbutanoic acid
PubChem CID87899163
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name2-(butylamino)-4-butylsulfinylbutanoic acid
SMILESCCCCNC(CCS(=O)CCCC)C(=O)O
InChIInChI=1S/C12H25NO3S/c1-3-5-8-13-11(12(14)15)7-10-17(16)9-6-4-2/h11,13H,3-10H2,1-2H3,(H,14,15)
InChIKeyRVEHXBAKPIHWBO-UHFFFAOYSA-N
XLogP1.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(butylamino)-4-butylsulfinylbutanoic 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-(butylamino)-4-butylsulfinylbutanoic acid?
The IUPAC name of 2-(butylamino)-4-butylsulfinylbutanoic acid (CID 87899163) is 2-(butylamino)-4-butylsulfinylbutanoic acid.
What is the SMILES notation for 2-(butylamino)-4-butylsulfinylbutanoic acid?
The canonical SMILES for 2-(butylamino)-4-butylsulfinylbutanoic acid is CCCCNC(CCS(=O)CCCC)C(=O)O.
What is the InChIKey of 2-(butylamino)-4-butylsulfinylbutanoic acid?
The InChIKey is RVEHXBAKPIHWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-3-5-8-13-11(12(14)15)7-10-17(16)9-6-4-2/h11,13H,3-10H2,1-2H3,(H,14,15).
What are the key properties of 2-(butylamino)-4-butylsulfinylbutanoic acid?
2-(butylamino)-4-butylsulfinylbutanoic acid has a molecular weight of 263.40 g/mol, XLogP of 1.77, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-butylsulfinylbutanoic acid is sourced from PubChem (CID 87899163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).