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

C18H19F5N4O4S — CID 177219516

IUPAC(2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1cnc(-c2ccc(F)cc2F)cn1)C(F)(F)F
InChIInChI=1S/C18H19F5N4O4S/c19-10-1-2-11(12(20)7-10)14-8-27-15(9-26-14)17(30,18(21,22)23)4-6-32(25,31)5-3-13(24)16(28)29/h1-2,7-9,13,25,30H,3-6,24H2,(H,28,29)/t13-,17?,32?/m0/s1
InChIKeyUCFPBTCVEODGKM-VRIAGHESSA-N
MW482.43 g/mol
LogP2.41
Rot. Bonds9

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

(2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 177219516) has the molecular formula C18H19F5N4O4S and a molecular weight of 482.43 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID177219516
Molecular FormulaC18H19F5N4O4S
Molecular Weight482.43 g/mol
Exact Mass482.10
IUPAC Name(2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1cnc(-c2ccc(F)cc2F)cn1)C(F)(F)F
InChIInChI=1S/C18H19F5N4O4S/c19-10-1-2-11(12(20)7-10)14-8-27-15(9-26-14)17(30,18(21,22)23)4-6-32(25,31)5-3-13(24)16(28)29/h1-2,7-9,13,25,30H,3-6,24H2,(H,28,29)/t13-,17?,32?/m0/s1
InChIKeyUCFPBTCVEODGKM-VRIAGHESSA-N
XLogP2.41
TPSA150.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 177219516) is (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1cnc(-c2ccc(F)cc2F)cn1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is UCFPBTCVEODGKM-VRIAGHESSA-N. The full InChI is InChI=1S/C18H19F5N4O4S/c19-10-1-2-11(12(20)7-10)14-8-27-15(9-26-14)17(30,18(21,22)23)4-6-32(25,31)5-3-13(24)16(28)29/h1-2,7-9,13,25,30H,3-6,24H2,(H,28,29)/t13-,17?,32?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 482.43 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 177219516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).