3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid

C19H17F3N2O7S2 — CID 11341124

IUPAC3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid
SMILESNC(CC(=O)O)C(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H17F3N2O7S2/c20-19(21,22)31-13-5-7-14(8-6-13)33(29,30)24-12-3-1-11(2-4-12)16(25)10-32-18(28)15(23)9-17(26)27/h1-8,15,24H,9-10,23H2,(H,26,27)
InChIKeyXDEXHWSFVJNMNF-UHFFFAOYSA-N
MW506.48 g/mol
LogP2.63
Rot. Bonds10

About 3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid

3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid (PubChem CID 11341124) has the molecular formula C19H17F3N2O7S2 and a molecular weight of 506.48 g/mol. Its IUPAC name is 3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid
PubChem CID11341124
Molecular FormulaC19H17F3N2O7S2
Molecular Weight506.48 g/mol
Exact Mass506.04
IUPAC Name3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid
SMILESNC(CC(=O)O)C(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H17F3N2O7S2/c20-19(21,22)31-13-5-7-14(8-6-13)33(29,30)24-12-3-1-11(2-4-12)16(25)10-32-18(28)15(23)9-17(26)27/h1-8,15,24H,9-10,23H2,(H,26,27)
InChIKeyXDEXHWSFVJNMNF-UHFFFAOYSA-N
XLogP2.63
TPSA152.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
CID 58599354
4-acetyl-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 2108389
N-[4-(hydroxymethyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3675528
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
N-[(2S)-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide
CID 67419836
S-[2-oxo-2-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl] ethanethioate
CID 11697747
bis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 91366756
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide
CID 158211514
1-methyl-4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]pyrrole-2-carboxamide
CID 35507297
ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]pyrrole-2-carboxylate
CID 46271592
(3R)-4-phenyl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid
CID 170430308

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid?
The IUPAC name of 3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid (CID 11341124) is 3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid is NC(CC(=O)O)C(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid?
The InChIKey is XDEXHWSFVJNMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O7S2/c20-19(21,22)31-13-5-7-14(8-6-13)33(29,30)24-12-3-1-11(2-4-12)16(25)10-32-18(28)15(23)9-17(26)27/h1-8,15,24H,9-10,23H2,(H,26,27).
What are the key properties of 3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid?
3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid has a molecular weight of 506.48 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 11341124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).