2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid

C21H23ClF3NO2S — CID 170770694

IUPAC2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid
SMILESCc1cc(Cl)cc(-c2ccc(C(CCSCCC(N)C(=O)O)C(F)(F)F)cc2)c1
InChIInChI=1S/C21H23ClF3NO2S/c1-13-10-16(12-17(22)11-13)14-2-4-15(5-3-14)18(21(23,24)25)6-8-29-9-7-19(26)20(27)28/h2-5,10-12,18-19H,6-9,26H2,1H3,(H,27,28)
InChIKeyIGXQXTDMEGZWPF-UHFFFAOYSA-N
MW445.93 g/mol
LogP5.89
Rot. Bonds9

About 2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid

2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid (PubChem CID 170770694) has the molecular formula C21H23ClF3NO2S and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid
PubChem CID170770694
Molecular FormulaC21H23ClF3NO2S
Molecular Weight445.93 g/mol
Exact Mass445.11
IUPAC Name2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid
SMILESCc1cc(Cl)cc(-c2ccc(C(CCSCCC(N)C(=O)O)C(F)(F)F)cc2)c1
InChIInChI=1S/C21H23ClF3NO2S/c1-13-10-16(12-17(22)11-13)14-2-4-15(5-3-14)18(21(23,24)25)6-8-29-9-7-19(26)20(27)28/h2-5,10-12,18-19H,6-9,26H2,1H3,(H,27,28)
InChIKeyIGXQXTDMEGZWPF-UHFFFAOYSA-N
XLogP5.89
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.93
LogP ≤ 55.89
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-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid (CID 170770694) is 2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid is Cc1cc(Cl)cc(-c2ccc(C(CCSCCC(N)C(=O)O)C(F)(F)F)cc2)c1.
What is the InChIKey of 2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
The InChIKey is IGXQXTDMEGZWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3NO2S/c1-13-10-16(12-17(22)11-13)14-2-4-15(5-3-14)18(21(23,24)25)6-8-29-9-7-19(26)20(27)28/h2-5,10-12,18-19H,6-9,26H2,1H3,(H,27,28).
What are the key properties of 2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid has a molecular weight of 445.93 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[4-(3-chloro-5-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid is sourced from PubChem (CID 170770694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).