2-amino-4-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid

C15H20F3NO2S — CID 170769739

IUPAC2-amino-4-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid
SMILESCC(CCSCCC(N)C(=O)O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H20F3NO2S/c1-14(15(16,17)18,11-5-3-2-4-6-11)8-10-22-9-7-12(19)13(20)21/h2-6,12H,7-10,19H2,1H3,(H,20,21)
InChIKeyXOIGOKPWKPBBAY-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.43
Rot. Bonds8

About 2-amino-4-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid

2-amino-4-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid (PubChem CID 170769739) has the molecular formula C15H20F3NO2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-amino-4-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid
PubChem CID170769739
Molecular FormulaC15H20F3NO2S
Molecular Weight335.39 g/mol
Exact Mass335.12
IUPAC Name2-amino-4-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid
SMILESCC(CCSCCC(N)C(=O)O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H20F3NO2S/c1-14(15(16,17)18,11-5-3-2-4-6-11)8-10-22-9-7-12(19)13(20)21/h2-6,12H,7-10,19H2,1H3,(H,20,21)
InChIKeyXOIGOKPWKPBBAY-UHFFFAOYSA-N
XLogP3.43
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.43
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-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid (CID 170769739) is 2-amino-4-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid is CC(CCSCCC(N)C(=O)O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-amino-4-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid?
The InChIKey is XOIGOKPWKPBBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2S/c1-14(15(16,17)18,11-5-3-2-4-6-11)8-10-22-9-7-12(19)13(20)21/h2-6,12H,7-10,19H2,1H3,(H,20,21).
What are the key properties of 2-amino-4-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid?
2-amino-4-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid has a molecular weight of 335.39 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid is sourced from PubChem (CID 170769739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).