(2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid

C19H20F5N3O4S — CID 174247806

IUPAC(2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2ccc(F)cc2F)cn1)C(F)(F)F
InChIInChI=1S/C19H20F5N3O4S/c20-12-2-3-13(14(21)9-12)11-1-4-16(27-10-11)18(30,19(22,23)24)6-8-32(26,31)7-5-15(25)17(28)29/h1-4,9-10,15,26,30H,5-8,25H2,(H,28,29)/t15-,18?,32?/m0/s1
InChIKeyRKDASLYNHGDFLI-KYICTOFGSA-N
MW481.44 g/mol
LogP3.02
Rot. Bonds9

About (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 174247806) has the molecular formula C19H20F5N3O4S and a molecular weight of 481.44 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID174247806
Molecular FormulaC19H20F5N3O4S
Molecular Weight481.44 g/mol
Exact Mass481.11
IUPAC Name(2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2ccc(F)cc2F)cn1)C(F)(F)F
InChIInChI=1S/C19H20F5N3O4S/c20-12-2-3-13(14(21)9-12)11-1-4-16(27-10-11)18(30,19(22,23)24)6-8-32(26,31)7-5-15(25)17(28)29/h1-4,9-10,15,26,30H,5-8,25H2,(H,28,29)/t15-,18?,32?/m0/s1
InChIKeyRKDASLYNHGDFLI-KYICTOFGSA-N
XLogP3.02
TPSA137.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 53.02
H-Bond Donors ≤ 54
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-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 174247806) is (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2ccc(F)cc2F)cn1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is RKDASLYNHGDFLI-KYICTOFGSA-N. The full InChI is InChI=1S/C19H20F5N3O4S/c20-12-2-3-13(14(21)9-12)11-1-4-16(27-10-11)18(30,19(22,23)24)6-8-32(26,31)7-5-15(25)17(28)29/h1-4,9-10,15,26,30H,5-8,25H2,(H,28,29)/t15-,18?,32?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 481.44 g/mol, XLogP of 3.02, 9 rotatable bonds, 4 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-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).