2-amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid

C15H20F3NO3S — CID 170770072

IUPAC2-amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid
SMILESCOc1ccccc1C(CCSCCC(N)C(=O)O)C(F)(F)F
InChIInChI=1S/C15H20F3NO3S/c1-22-13-5-3-2-4-10(13)11(15(16,17)18)6-8-23-9-7-12(19)14(20)21/h2-5,11-12H,6-9,19H2,1H3,(H,20,21)
InChIKeyYRUYRLPZFCGBGE-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.27
Rot. Bonds9

About 2-amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid

2-amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid (PubChem CID 170770072) has the molecular formula C15H20F3NO3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid
PubChem CID170770072
Molecular FormulaC15H20F3NO3S
Molecular Weight351.39 g/mol
Exact Mass351.11
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid
SMILESCOc1ccccc1C(CCSCCC(N)C(=O)O)C(F)(F)F
InChIInChI=1S/C15H20F3NO3S/c1-22-13-5-3-2-4-10(13)11(15(16,17)18)6-8-23-9-7-12(19)14(20)21/h2-5,11-12H,6-9,19H2,1H3,(H,20,21)
InChIKeyYRUYRLPZFCGBGE-UHFFFAOYSA-N
XLogP3.27
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic 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-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid (CID 170770072) is 2-amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid is COc1ccccc1C(CCSCCC(N)C(=O)O)C(F)(F)F.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid?
The InChIKey is YRUYRLPZFCGBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3S/c1-22-13-5-3-2-4-10(13)11(15(16,17)18)6-8-23-9-7-12(19)14(20)21/h2-5,11-12H,6-9,19H2,1H3,(H,20,21).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid has a molecular weight of 351.39 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4,4,4-trifluoro-3-(2-methoxyphenyl)butyl]sulfanylbutanoic acid is sourced from PubChem (CID 170770072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).