2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid

C32H26F3NO8S — CID 20742042

IUPAC2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid
SMILESO=C(CC(c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(C(=O)NCC(O)C(=O)O)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H26F3NO8S/c33-32(34,35)44-25-14-10-22(11-15-25)27(37)18-29(23-8-6-21(7-9-23)20-4-2-1-3-5-20)45(42,43)26-16-12-24(13-17-26)30(39)36-19-28(38)31(40)41/h1-17,28-29,38H,18-19H2,(H,36,39)(H,40,41)
InChIKeyHGRPUOYLJSOGOY-UHFFFAOYSA-N
MW641.62 g/mol
LogP5.22
Rot. Bonds12

About 2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid

2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid (PubChem CID 20742042) has the molecular formula C32H26F3NO8S and a molecular weight of 641.62 g/mol. Its IUPAC name is 2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid
PubChem CID20742042
Molecular FormulaC32H26F3NO8S
Molecular Weight641.62 g/mol
Exact Mass641.13
IUPAC Name2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid
SMILESO=C(CC(c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(C(=O)NCC(O)C(=O)O)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H26F3NO8S/c33-32(34,35)44-25-14-10-22(11-15-25)27(37)18-29(23-8-6-21(7-9-23)20-4-2-1-3-5-20)45(42,43)26-16-12-24(13-17-26)30(39)36-19-28(38)31(40)41/h1-17,28-29,38H,18-19H2,(H,36,39)(H,40,41)
InChIKeyHGRPUOYLJSOGOY-UHFFFAOYSA-N
XLogP5.22
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.62
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 20742387
3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 20742384
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 22311113
3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 2885001
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 1187637
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
N-[2-(dimethylamino)-2-phenylethyl]-4-(trifluoromethoxy)benzamide
CID 43001663
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10348747
N-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzamide
CID 9184686
3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one
CID 23965199
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid (CID 20742042) is 2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid is O=C(CC(c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(C(=O)NCC(O)C(=O)O)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid?
The InChIKey is HGRPUOYLJSOGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3NO8S/c33-32(34,35)44-25-14-10-22(11-15-25)27(37)18-29(23-8-6-21(7-9-23)20-4-2-1-3-5-20)45(42,43)26-16-12-24(13-17-26)30(39)36-19-28(38)31(40)41/h1-17,28-29,38H,18-19H2,(H,36,39)(H,40,41).
What are the key properties of 2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid?
2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid has a molecular weight of 641.62 g/mol, XLogP of 5.22, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 20742042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).