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

C20H22F3NO4S — CID 170770671

IUPAC2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenoxyphenyl)butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1ccc(Oc2ccccc2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H22F3NO4S/c21-20(22,23)19(27,11-13-29-12-10-17(24)18(25)26)14-6-8-16(9-7-14)28-15-4-2-1-3-5-15/h1-9,17,27H,10-13,24H2,(H,25,26)
InChIKeyWJWWJALWYPUFHU-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.15
Rot. Bonds10

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

2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenoxyphenyl)butyl]sulfanylbutanoic acid (PubChem CID 170770671) has the molecular formula C20H22F3NO4S and a molecular weight of 429.46 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenoxyphenyl)butyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenoxyphenyl)butyl]sulfanylbutanoic acid
PubChem CID170770671
Molecular FormulaC20H22F3NO4S
Molecular Weight429.46 g/mol
Exact Mass429.12
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenoxyphenyl)butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1ccc(Oc2ccccc2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H22F3NO4S/c21-20(22,23)19(27,11-13-29-12-10-17(24)18(25)26)14-6-8-16(9-7-14)28-15-4-2-1-3-5-15/h1-9,17,27H,10-13,24H2,(H,25,26)
InChIKeyWJWWJALWYPUFHU-UHFFFAOYSA-N
XLogP4.15
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenoxyphenyl)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-hydroxy-3-(4-phenoxyphenyl)butyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenoxyphenyl)butyl]sulfanylbutanoic acid (CID 170770671) is 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenoxyphenyl)butyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenoxyphenyl)butyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenoxyphenyl)butyl]sulfanylbutanoic acid is NC(CCSCCC(O)(c1ccc(Oc2ccccc2)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenoxyphenyl)butyl]sulfanylbutanoic acid?
The InChIKey is WJWWJALWYPUFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO4S/c21-20(22,23)19(27,11-13-29-12-10-17(24)18(25)26)14-6-8-16(9-7-14)28-15-4-2-1-3-5-15/h1-9,17,27H,10-13,24H2,(H,25,26).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenoxyphenyl)butyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenoxyphenyl)butyl]sulfanylbutanoic acid has a molecular weight of 429.46 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenoxyphenyl)butyl]sulfanylbutanoic acid is sourced from PubChem (CID 170770671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).