(2S)-2-amino-4-[[3,3,3-trifluoro-2-hydroxy-2-(5-phenyl-2-pyridinyl)propyl]sulfamoyl]butanoic acid

C18H20F3N3O5S — CID 170770031

IUPAC(2S)-2-amino-4-[[3,3,3-trifluoro-2-hydroxy-2-(5-phenyl-2-pyridinyl)propyl]sulfamoyl]butanoic acid
SMILESN[C@@H](CCS(=O)(=O)NCC(O)(c1ccc(-c2ccccc2)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H20F3N3O5S/c19-18(20,21)17(27,11-24-30(28,29)9-8-14(22)16(25)26)15-7-6-13(10-23-15)12-4-2-1-3-5-12/h1-7,10,14,24,27H,8-9,11,22H2,(H,25,26)/t14-,17?/m0/s1
InChIKeyNPJDBDSRCPEAKK-MBIQTGHCSA-N
MW447.44 g/mol
LogP1.22
Rot. Bonds9

About (2S)-2-amino-4-[[3,3,3-trifluoro-2-hydroxy-2-(5-phenyl-2-pyridinyl)propyl]sulfamoyl]butanoic acid

(2S)-2-amino-4-[[3,3,3-trifluoro-2-hydroxy-2-(5-phenyl-2-pyridinyl)propyl]sulfamoyl]butanoic acid (PubChem CID 170770031) has the molecular formula C18H20F3N3O5S and a molecular weight of 447.44 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3,3,3-trifluoro-2-hydroxy-2-(5-phenyl-2-pyridinyl)propyl]sulfamoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3,3,3-trifluoro-2-hydroxy-2-(5-phenyl-2-pyridinyl)propyl]sulfamoyl]butanoic acid
PubChem CID170770031
Molecular FormulaC18H20F3N3O5S
Molecular Weight447.44 g/mol
Exact Mass447.11
IUPAC Name(2S)-2-amino-4-[[3,3,3-trifluoro-2-hydroxy-2-(5-phenyl-2-pyridinyl)propyl]sulfamoyl]butanoic acid
SMILESN[C@@H](CCS(=O)(=O)NCC(O)(c1ccc(-c2ccccc2)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H20F3N3O5S/c19-18(20,21)17(27,11-24-30(28,29)9-8-14(22)16(25)26)15-7-6-13(10-23-15)12-4-2-1-3-5-12/h1-7,10,14,24,27H,8-9,11,22H2,(H,25,26)/t14-,17?/m0/s1
InChIKeyNPJDBDSRCPEAKK-MBIQTGHCSA-N
XLogP1.22
TPSA142.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.22
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-[[3,3,3-trifluoro-2-hydroxy-2-(5-phenyl-2-pyridinyl)propyl]sulfamoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3,3,3-trifluoro-2-hydroxy-2-(5-phenyl-2-pyridinyl)propyl]sulfamoyl]butanoic acid (CID 170770031) is (2S)-2-amino-4-[[3,3,3-trifluoro-2-hydroxy-2-(5-phenyl-2-pyridinyl)propyl]sulfamoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3,3,3-trifluoro-2-hydroxy-2-(5-phenyl-2-pyridinyl)propyl]sulfamoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3,3,3-trifluoro-2-hydroxy-2-(5-phenyl-2-pyridinyl)propyl]sulfamoyl]butanoic acid is N[C@@H](CCS(=O)(=O)NCC(O)(c1ccc(-c2ccccc2)cn1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[3,3,3-trifluoro-2-hydroxy-2-(5-phenyl-2-pyridinyl)propyl]sulfamoyl]butanoic acid?
The InChIKey is NPJDBDSRCPEAKK-MBIQTGHCSA-N. The full InChI is InChI=1S/C18H20F3N3O5S/c19-18(20,21)17(27,11-24-30(28,29)9-8-14(22)16(25)26)15-7-6-13(10-23-15)12-4-2-1-3-5-12/h1-7,10,14,24,27H,8-9,11,22H2,(H,25,26)/t14-,17?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3,3,3-trifluoro-2-hydroxy-2-(5-phenyl-2-pyridinyl)propyl]sulfamoyl]butanoic acid?
(2S)-2-amino-4-[[3,3,3-trifluoro-2-hydroxy-2-(5-phenyl-2-pyridinyl)propyl]sulfamoyl]butanoic acid has a molecular weight of 447.44 g/mol, XLogP of 1.22, 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-[[3,3,3-trifluoro-2-hydroxy-2-(5-phenyl-2-pyridinyl)propyl]sulfamoyl]butanoic acid is sourced from PubChem (CID 170770031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).