2-amino-4-[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid

C20H21ClF3NO3S — CID 170770535

IUPAC2-amino-4-[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1ccc(-c2ccc(Cl)cc2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H21ClF3NO3S/c21-16-7-3-14(4-8-16)13-1-5-15(6-2-13)19(28,20(22,23)24)10-12-29-11-9-17(25)18(26)27/h1-8,17,28H,9-12,25H2,(H,26,27)
InChIKeyFPFVSGHKISJVQC-UHFFFAOYSA-N
MW447.91 g/mol
LogP4.68
Rot. Bonds9

About 2-amino-4-[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid

2-amino-4-[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid (PubChem CID 170770535) has the molecular formula C20H21ClF3NO3S and a molecular weight of 447.91 g/mol. Its IUPAC name is 2-amino-4-[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
PubChem CID170770535
Molecular FormulaC20H21ClF3NO3S
Molecular Weight447.91 g/mol
Exact Mass447.09
IUPAC Name2-amino-4-[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1ccc(-c2ccc(Cl)cc2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H21ClF3NO3S/c21-16-7-3-14(4-8-16)13-1-5-15(6-2-13)19(28,20(22,23)24)10-12-29-11-9-17(25)18(26)27/h1-8,17,28H,9-12,25H2,(H,26,27)
InChIKeyFPFVSGHKISJVQC-UHFFFAOYSA-N
XLogP4.68
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.91
LogP ≤ 54.68
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-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid (CID 170770535) is 2-amino-4-[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid is NC(CCSCCC(O)(c1ccc(-c2ccc(Cl)cc2)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
The InChIKey is FPFVSGHKISJVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3NO3S/c21-16-7-3-14(4-8-16)13-1-5-15(6-2-13)19(28,20(22,23)24)10-12-29-11-9-17(25)18(26)27/h1-8,17,28H,9-12,25H2,(H,26,27).
What are the key properties of 2-amino-4-[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
2-amino-4-[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid has a molecular weight of 447.91 g/mol, XLogP of 4.68, 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-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid is sourced from PubChem (CID 170770535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).