(2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonylbutanoic acid

C17H19F3N2O5S — CID 170770107

IUPAC(2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonylbutanoic acid
SMILESN[C@@H](CCS(=O)(=O)CCC(O)(c1cc2ccccc2cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H19F3N2O5S/c18-17(19,20)16(25,6-8-28(26,27)7-5-13(21)15(23)24)14-9-11-3-1-2-4-12(11)10-22-14/h1-4,9-10,13,25H,5-8,21H2,(H,23,24)/t13-,16?/m0/s1
InChIKeyQGCHRSRSPCUDIU-KNVGNIICSA-N
MW420.41 g/mol
LogP1.59
Rot. Bonds8

About (2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonylbutanoic acid

(2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonylbutanoic acid (PubChem CID 170770107) has the molecular formula C17H19F3N2O5S and a molecular weight of 420.41 g/mol. Its IUPAC name is (2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonylbutanoic acid
PubChem CID170770107
Molecular FormulaC17H19F3N2O5S
Molecular Weight420.41 g/mol
Exact Mass420.10
IUPAC Name(2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonylbutanoic acid
SMILESN[C@@H](CCS(=O)(=O)CCC(O)(c1cc2ccccc2cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H19F3N2O5S/c18-17(19,20)16(25,6-8-28(26,27)7-5-13(21)15(23)24)14-9-11-3-1-2-4-12(11)10-22-14/h1-4,9-10,13,25H,5-8,21H2,(H,23,24)/t13-,16?/m0/s1
InChIKeyQGCHRSRSPCUDIU-KNVGNIICSA-N
XLogP1.59
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 51.59
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-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonylbutanoic acid (CID 170770107) is (2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonylbutanoic acid is N[C@@H](CCS(=O)(=O)CCC(O)(c1cc2ccccc2cn1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonylbutanoic acid?
The InChIKey is QGCHRSRSPCUDIU-KNVGNIICSA-N. The full InChI is InChI=1S/C17H19F3N2O5S/c18-17(19,20)16(25,6-8-28(26,27)7-5-13(21)15(23)24)14-9-11-3-1-2-4-12(11)10-22-14/h1-4,9-10,13,25H,5-8,21H2,(H,23,24)/t13-,16?/m0/s1.
What are the key properties of (2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonylbutanoic acid?
(2S)-2-amino-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-3-ylbutyl)sulfonylbutanoic acid has a molecular weight of 420.41 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 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)sulfonylbutanoic acid is sourced from PubChem (CID 170770107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).