2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid

C20H19Cl2F4NO3S — CID 170770177

IUPAC2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1ccc(-c2ccc(Cl)cc2Cl)cc1F)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H19Cl2F4NO3S/c21-12-2-3-13(15(22)10-12)11-1-4-14(16(23)9-11)19(30,20(24,25)26)6-8-31-7-5-17(27)18(28)29/h1-4,9-10,17,30H,5-8,27H2,(H,28,29)
InChIKeyYWNKSQKZLAEIDS-UHFFFAOYSA-N
MW500.34 g/mol
LogP5.47
Rot. Bonds9

About 2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid

2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid (PubChem CID 170770177) has the molecular formula C20H19Cl2F4NO3S and a molecular weight of 500.34 g/mol. Its IUPAC name is 2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
PubChem CID170770177
Molecular FormulaC20H19Cl2F4NO3S
Molecular Weight500.34 g/mol
Exact Mass499.04
IUPAC Name2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1ccc(-c2ccc(Cl)cc2Cl)cc1F)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H19Cl2F4NO3S/c21-12-2-3-13(15(22)10-12)11-1-4-14(16(23)9-11)19(30,20(24,25)26)6-8-31-7-5-17(27)18(28)29/h1-4,9-10,17,30H,5-8,27H2,(H,28,29)
InChIKeyYWNKSQKZLAEIDS-UHFFFAOYSA-N
XLogP5.47
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.34
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid (CID 170770177) is 2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid is NC(CCSCCC(O)(c1ccc(-c2ccc(Cl)cc2Cl)cc1F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
The InChIKey is YWNKSQKZLAEIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F4NO3S/c21-12-2-3-13(15(22)10-12)11-1-4-14(16(23)9-11)19(30,20(24,25)26)6-8-31-7-5-17(27)18(28)29/h1-4,9-10,17,30H,5-8,27H2,(H,28,29).
What are the key properties of 2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid has a molecular weight of 500.34 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid is sourced from PubChem (CID 170770177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).