(2S)-3-(4-fluorophenyl)-2-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid

C23H20F2N2O5S — CID 59941176

IUPAC(2S)-3-(4-fluorophenyl)-2-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)c1ccc(CNS(=O)(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C23H20F2N2O5S/c24-18-10-6-15(7-11-18)12-21(23(29)30)27-22(28)17-8-4-16(5-9-17)14-26-33(31,32)20-3-1-2-19(25)13-20/h1-11,13,21,26H,12,14H2,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyAOPLEXZPAZUTKS-NRFANRHFSA-N
MW474.49 g/mol
LogP2.87
Rot. Bonds9

About (2S)-3-(4-fluorophenyl)-2-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid

(2S)-3-(4-fluorophenyl)-2-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 59941176) has the molecular formula C23H20F2N2O5S and a molecular weight of 474.49 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-2-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-2-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID59941176
Molecular FormulaC23H20F2N2O5S
Molecular Weight474.49 g/mol
Exact Mass474.11
IUPAC Name(2S)-3-(4-fluorophenyl)-2-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)c1ccc(CNS(=O)(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C23H20F2N2O5S/c24-18-10-6-15(7-11-18)12-21(23(29)30)27-22(28)17-8-4-16(5-9-17)14-26-33(31,32)20-3-1-2-19(25)13-20/h1-11,13,21,26H,12,14H2,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyAOPLEXZPAZUTKS-NRFANRHFSA-N
XLogP2.87
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)-2-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-fluorophenyl)-2-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid (CID 59941176) is (2S)-3-(4-fluorophenyl)-2-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-2-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-2-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)c1ccc(CNS(=O)(=O)c2cccc(F)c2)cc1.
What is the InChIKey of (2S)-3-(4-fluorophenyl)-2-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is AOPLEXZPAZUTKS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20F2N2O5S/c24-18-10-6-15(7-11-18)12-21(23(29)30)27-22(28)17-8-4-16(5-9-17)14-26-33(31,32)20-3-1-2-19(25)13-20/h1-11,13,21,26H,12,14H2,(H,27,28)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-2-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid?
(2S)-3-(4-fluorophenyl)-2-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 474.49 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)-2-[[4-[[(3-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59941176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).