3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid

C34H25F6NO6 — CID 20742384

IUPAC3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(CC(C(=O)c1ccc(C(=O)NCC(O)C(=O)O)cc1)c1ccc(-c2ccccc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H25F6NO6/c35-33(36,37)25-14-24(15-26(16-25)34(38,39)40)28(42)17-27(21-8-6-20(7-9-21)19-4-2-1-3-5-19)30(44)22-10-12-23(13-11-22)31(45)41-18-29(43)32(46)47/h1-16,27,29,43H,17-18H2,(H,41,45)(H,46,47)
InChIKeyVTQDFEQUDRACTG-UHFFFAOYSA-N
MW657.56 g/mol
LogP6.81
Rot. Bonds11

About 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid

3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 20742384) has the molecular formula C34H25F6NO6 and a molecular weight of 657.56 g/mol. Its IUPAC name is 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID20742384
Molecular FormulaC34H25F6NO6
Molecular Weight657.56 g/mol
Exact Mass657.16
IUPAC Name3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(CC(C(=O)c1ccc(C(=O)NCC(O)C(=O)O)cc1)c1ccc(-c2ccccc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H25F6NO6/c35-33(36,37)25-14-24(15-26(16-25)34(38,39)40)28(42)17-27(21-8-6-20(7-9-21)19-4-2-1-3-5-19)30(44)22-10-12-23(13-11-22)31(45)41-18-29(43)32(46)47/h1-16,27,29,43H,17-18H2,(H,41,45)(H,46,47)
InChIKeyVTQDFEQUDRACTG-UHFFFAOYSA-N
XLogP6.81
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.56
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid
CID 20742042
3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 23508907
N-[2-hydroxy-3-(hydroxyamino)-3-oxopropyl]-4-phenylbenzamide
CID 59697016
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid
CID 142910992
3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 66165014
(2S)-2-hydroxy-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 107833571
3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid
CID 67482995
N-(2-hydroxypropyl)-4-phenylbenzamide
CID 43391038
3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 87913293
(2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen
CID 159210257

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 20742384) is 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(CC(C(=O)c1ccc(C(=O)NCC(O)C(=O)O)cc1)c1ccc(-c2ccccc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is VTQDFEQUDRACTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F6NO6/c35-33(36,37)25-14-24(15-26(16-25)34(38,39)40)28(42)17-27(21-8-6-20(7-9-21)19-4-2-1-3-5-19)30(44)22-10-12-23(13-11-22)31(45)41-18-29(43)32(46)47/h1-16,27,29,43H,17-18H2,(H,41,45)(H,46,47).
What are the key properties of 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid?
3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 657.56 g/mol, XLogP of 6.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 20742384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).