2-hydroxy-3-[[4-[(Z)-4-oxo-2-(4-phenylphenyl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid

C33H24F3NO6S — CID 20742047

IUPAC2-hydroxy-3-[[4-[(Z)-4-oxo-2-(4-phenylphenyl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
SMILESO=C(/C=C(\C(=O)c1ccc(C(=O)NCC(O)C(=O)O)cc1)c1ccc(-c2ccccc2)cc1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C33H24F3NO6S/c34-33(35,36)44-26-16-14-23(15-17-26)28(38)18-27(22-8-6-21(7-9-22)20-4-2-1-3-5-20)30(40)24-10-12-25(13-11-24)31(41)37-19-29(39)32(42)43/h1-18,29,39H,19H2,(H,37,41)(H,42,43)/b27-18-
InChIKeySXQNXNDWZNWWOS-IMRQLAEWSA-N
MW619.62 g/mol
LogP6.29
Rot. Bonds11

About 2-hydroxy-3-[[4-[(Z)-4-oxo-2-(4-phenylphenyl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid

2-hydroxy-3-[[4-[(Z)-4-oxo-2-(4-phenylphenyl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid (PubChem CID 20742047) has the molecular formula C33H24F3NO6S and a molecular weight of 619.62 g/mol. Its IUPAC name is 2-hydroxy-3-[[4-[(Z)-4-oxo-2-(4-phenylphenyl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[4-[(Z)-4-oxo-2-(4-phenylphenyl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
PubChem CID20742047
Molecular FormulaC33H24F3NO6S
Molecular Weight619.62 g/mol
Exact Mass619.13
IUPAC Name2-hydroxy-3-[[4-[(Z)-4-oxo-2-(4-phenylphenyl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
SMILESO=C(/C=C(\C(=O)c1ccc(C(=O)NCC(O)C(=O)O)cc1)c1ccc(-c2ccccc2)cc1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C33H24F3NO6S/c34-33(35,36)44-26-16-14-23(15-17-26)28(38)18-27(22-8-6-21(7-9-22)20-4-2-1-3-5-20)30(40)24-10-12-25(13-11-24)31(41)37-19-29(39)32(42)43/h1-18,29,39H,19H2,(H,37,41)(H,42,43)/b27-18-
InChIKeySXQNXNDWZNWWOS-IMRQLAEWSA-N
XLogP6.29
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.62
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[4-[(Z)-4-oxo-2-(4-phenylphenyl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[[4-[(Z)-4-oxo-2-(4-phenylphenyl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid (CID 20742047) is 2-hydroxy-3-[[4-[(Z)-4-oxo-2-(4-phenylphenyl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[[4-[(Z)-4-oxo-2-(4-phenylphenyl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[[4-[(Z)-4-oxo-2-(4-phenylphenyl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid is O=C(/C=C(\C(=O)c1ccc(C(=O)NCC(O)C(=O)O)cc1)c1ccc(-c2ccccc2)cc1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-hydroxy-3-[[4-[(Z)-4-oxo-2-(4-phenylphenyl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
The InChIKey is SXQNXNDWZNWWOS-IMRQLAEWSA-N. The full InChI is InChI=1S/C33H24F3NO6S/c34-33(35,36)44-26-16-14-23(15-17-26)28(38)18-27(22-8-6-21(7-9-22)20-4-2-1-3-5-20)30(40)24-10-12-25(13-11-24)31(41)37-19-29(39)32(42)43/h1-18,29,39H,19H2,(H,37,41)(H,42,43)/b27-18-.
What are the key properties of 2-hydroxy-3-[[4-[(Z)-4-oxo-2-(4-phenylphenyl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
2-hydroxy-3-[[4-[(Z)-4-oxo-2-(4-phenylphenyl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid has a molecular weight of 619.62 g/mol, XLogP of 6.29, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[4-[(Z)-4-oxo-2-(4-phenylphenyl)-4-[4-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).