(2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid

C19H19Cl2F3N2O5S — CID 170770530

IUPAC(2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid
SMILESN[C@@H](CCS(=O)(=O)CCC(O)(c1ccc(-c2ccc(Cl)cc2Cl)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H19Cl2F3N2O5S/c20-12-2-3-13(14(21)9-12)11-1-4-16(26-10-11)18(29,19(22,23)24)6-8-32(30,31)7-5-15(25)17(27)28/h1-4,9-10,15,29H,5-8,25H2,(H,27,28)/t15-,18?/m0/s1
InChIKeyWMEMSWGFKLQEMR-BUSXIPJBSA-N
MW515.34 g/mol
LogP3.41
Rot. Bonds9

About (2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid

(2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid (PubChem CID 170770530) has the molecular formula C19H19Cl2F3N2O5S and a molecular weight of 515.34 g/mol. Its IUPAC name is (2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid
PubChem CID170770530
Molecular FormulaC19H19Cl2F3N2O5S
Molecular Weight515.34 g/mol
Exact Mass514.03
IUPAC Name(2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid
SMILESN[C@@H](CCS(=O)(=O)CCC(O)(c1ccc(-c2ccc(Cl)cc2Cl)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H19Cl2F3N2O5S/c20-12-2-3-13(14(21)9-12)11-1-4-16(26-10-11)18(29,19(22,23)24)6-8-32(30,31)7-5-15(25)17(27)28/h1-4,9-10,15,29H,5-8,25H2,(H,27,28)/t15-,18?/m0/s1
InChIKeyWMEMSWGFKLQEMR-BUSXIPJBSA-N
XLogP3.41
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.34
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid (CID 170770530) is (2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid is N[C@@H](CCS(=O)(=O)CCC(O)(c1ccc(-c2ccc(Cl)cc2Cl)cn1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid?
The InChIKey is WMEMSWGFKLQEMR-BUSXIPJBSA-N. The full InChI is InChI=1S/C19H19Cl2F3N2O5S/c20-12-2-3-13(14(21)9-12)11-1-4-16(26-10-11)18(29,19(22,23)24)6-8-32(30,31)7-5-15(25)17(27)28/h1-4,9-10,15,29H,5-8,25H2,(H,27,28)/t15-,18?/m0/s1.
What are the key properties of (2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid?
(2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid has a molecular weight of 515.34 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid is sourced from PubChem (CID 170770530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).