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

C29H22F3NO3 — CID 58718027

IUPAC(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H22F3NO3/c30-29(31,32)25-8-4-7-24(18-25)22-13-15-23(16-14-22)27(34)33-26(28(35)36)17-19-9-11-21(12-10-19)20-5-2-1-3-6-20/h1-16,18,26H,17H2,(H,33,34)(H,35,36)/t26-/m0/s1
InChIKeyHTJQZNNGNRVZSF-SANMLTNESA-N
MW489.49 g/mol
LogP6.47
Rot. Bonds7

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

(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid (PubChem CID 58718027) has the molecular formula C29H22F3NO3 and a molecular weight of 489.49 g/mol. Its IUPAC name is (2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
PubChem CID58718027
Molecular FormulaC29H22F3NO3
Molecular Weight489.49 g/mol
Exact Mass489.16
IUPAC Name(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H22F3NO3/c30-29(31,32)25-8-4-7-24(18-25)22-13-15-23(16-14-22)27(34)33-26(28(35)36)17-19-9-11-21(12-10-19)20-5-2-1-3-6-20/h1-16,18,26H,17H2,(H,33,34)(H,35,36)/t26-/m0/s1
InChIKeyHTJQZNNGNRVZSF-SANMLTNESA-N
XLogP6.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718001
(2R)-2-[(2-phenylmethoxybenzoyl)amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 118722738
(2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717876
2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 90690590
2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 135315144
(2S)-3-[(4-phenylphenyl)methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717904
(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717530
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
CID 123432770
(2S)-2-[[2-[(4-tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)propanoic acid
CID 142862153

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid (CID 58718027) is (2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The InChIKey is HTJQZNNGNRVZSF-SANMLTNESA-N. The full InChI is InChI=1S/C29H22F3NO3/c30-29(31,32)25-8-4-7-24(18-25)22-13-15-23(16-14-22)27(34)33-26(28(35)36)17-19-9-11-21(12-10-19)20-5-2-1-3-6-20/h1-16,18,26H,17H2,(H,33,34)(H,35,36)/t26-/m0/s1.
What are the key properties of (2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 489.49 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58718027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).