(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonimidoyl]butanoic acid

C17H20F3N3O4S — CID 174247289

IUPAC(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1cc2ccccc2cn1)C(F)(F)F
InChIInChI=1S/C17H20F3N3O4S/c18-17(19,20)16(26,6-8-28(22,27)7-5-13(21)15(24)25)14-9-11-3-1-2-4-12(11)10-23-14/h1-4,9-10,13,22,26H,5-8,21H2,(H,24,25)/t13-,16?,28?/m0/s1
InChIKeyTVMGXPHRSHLTOX-HTQONYKLSA-N
MW419.43 g/mol
LogP2.22
Rot. Bonds8

About (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonimidoyl]butanoic acid (PubChem CID 174247289) has the molecular formula C17H20F3N3O4S and a molecular weight of 419.43 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonimidoyl]butanoic acid
PubChem CID174247289
Molecular FormulaC17H20F3N3O4S
Molecular Weight419.43 g/mol
Exact Mass419.11
IUPAC Name(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1cc2ccccc2cn1)C(F)(F)F
InChIInChI=1S/C17H20F3N3O4S/c18-17(19,20)16(26,6-8-28(22,27)7-5-13(21)15(24)25)14-9-11-3-1-2-4-12(11)10-23-14/h1-4,9-10,13,22,26H,5-8,21H2,(H,24,25)/t13-,16?,28?/m0/s1
InChIKeyTVMGXPHRSHLTOX-HTQONYKLSA-N
XLogP2.22
TPSA137.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.22
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-[(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonimidoyl]butanoic acid (CID 174247289) is (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1cc2ccccc2cn1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonimidoyl]butanoic acid?
The InChIKey is TVMGXPHRSHLTOX-HTQONYKLSA-N. The full InChI is InChI=1S/C17H20F3N3O4S/c18-17(19,20)16(26,6-8-28(22,27)7-5-13(21)15(24)25)14-9-11-3-1-2-4-12(11)10-23-14/h1-4,9-10,13,22,26H,5-8,21H2,(H,24,25)/t13-,16?,28?/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonimidoyl]butanoic acid has a molecular weight of 419.43 g/mol, XLogP of 2.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).