(2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid

C19H20Cl2F3N3O3S — CID 174247282

IUPAC(2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2ccc(Cl)cc2Cl)cn1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C19H20Cl2F3N3O3S/c20-12-2-3-13(15(21)9-12)11-1-4-17(27-10-11)14(19(22,23)24)5-7-31(26,30)8-6-16(25)18(28)29/h1-4,9-10,14,16,26H,5-8,25H2,(H,28,29)/t14?,16-,31?/m0/s1
InChIKeyXWEXHAKZMHFINZ-PQHAGAMXSA-N
MW498.35 g/mol
LogP4.94
Rot. Bonds9

About (2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (PubChem CID 174247282) has the molecular formula C19H20Cl2F3N3O3S and a molecular weight of 498.35 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
PubChem CID174247282
Molecular FormulaC19H20Cl2F3N3O3S
Molecular Weight498.35 g/mol
Exact Mass497.06
IUPAC Name(2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2ccc(Cl)cc2Cl)cn1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C19H20Cl2F3N3O3S/c20-12-2-3-13(15(21)9-12)11-1-4-17(27-10-11)14(19(22,23)24)5-7-31(26,30)8-6-16(25)18(28)29/h1-4,9-10,14,16,26H,5-8,25H2,(H,28,29)/t14?,16-,31?/m0/s1
InChIKeyXWEXHAKZMHFINZ-PQHAGAMXSA-N
XLogP4.94
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.35
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-trifluorobutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (CID 174247282) is (2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1ccc(-c2ccc(Cl)cc2Cl)cn1)C(F)(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The InChIKey is XWEXHAKZMHFINZ-PQHAGAMXSA-N. The full InChI is InChI=1S/C19H20Cl2F3N3O3S/c20-12-2-3-13(15(21)9-12)11-1-4-17(27-10-11)14(19(22,23)24)5-7-31(26,30)8-6-16(25)18(28)29/h1-4,9-10,14,16,26H,5-8,25H2,(H,28,29)/t14?,16-,31?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid has a molecular weight of 498.35 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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-trifluorobutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).