(2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid

C29H22F3NO4 — CID 10051885

IUPAC(2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H22F3NO4/c30-29(31,32)37-25-16-14-23(15-17-25)22-10-12-24(13-11-22)27(34)33-26(28(35)36)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-17,26H,18H2,(H,33,34)(H,35,36)/t26-/m0/s1
InChIKeyNTUGRZYELOORLG-SANMLTNESA-N
MW505.49 g/mol
LogP6.34
Rot. Bonds8

About (2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid

(2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid (PubChem CID 10051885) has the molecular formula C29H22F3NO4 and a molecular weight of 505.49 g/mol. Its IUPAC name is (2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid
PubChem CID10051885
Molecular FormulaC29H22F3NO4
Molecular Weight505.49 g/mol
Exact Mass505.15
IUPAC Name(2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H22F3NO4/c30-29(31,32)37-25-16-14-23(15-17-25)22-10-12-24(13-11-22)27(34)33-26(28(35)36)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-17,26H,18H2,(H,33,34)(H,35,36)/t26-/m0/s1
InChIKeyNTUGRZYELOORLG-SANMLTNESA-N
XLogP6.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid (CID 10051885) is (2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid?
The InChIKey is NTUGRZYELOORLG-SANMLTNESA-N. The full InChI is InChI=1S/C29H22F3NO4/c30-29(31,32)37-25-16-14-23(15-17-25)22-10-12-24(13-11-22)27(34)33-26(28(35)36)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-17,26H,18H2,(H,33,34)(H,35,36)/t26-/m0/s1.
What are the key properties of (2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid?
(2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 505.49 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-phenylphenyl)-2-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10051885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).