3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid

C30H23F3N2O4 — CID 87913293

IUPAC3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H23F3N2O4/c31-30(32,33)25-16-14-22(15-17-25)21-8-12-24(13-9-21)29(39)35-26(18-27(36)37)34-28(38)23-10-6-20(7-11-23)19-4-2-1-3-5-19/h1-17,26H,18H2,(H,34,38)(H,35,39)(H,36,37)
InChIKeyJCBUSSZTDCYFIO-UHFFFAOYSA-N
MW532.52 g/mol
LogP6.00
Rot. Bonds8

About 3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid

3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid (PubChem CID 87913293) has the molecular formula C30H23F3N2O4 and a molecular weight of 532.52 g/mol. Its IUPAC name is 3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
PubChem CID87913293
Molecular FormulaC30H23F3N2O4
Molecular Weight532.52 g/mol
Exact Mass532.16
IUPAC Name3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H23F3N2O4/c31-30(32,33)25-16-14-22(15-17-25)21-8-12-24(13-9-21)29(39)35-26(18-27(36)37)34-28(38)23-10-6-20(7-11-23)19-4-2-1-3-5-19/h1-17,26H,18H2,(H,34,38)(H,35,39)(H,36,37)
InChIKeyJCBUSSZTDCYFIO-UHFFFAOYSA-N
XLogP6.00
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035
(2S)-3-[(4-phenylphenyl)methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717904
N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 6723660
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
3-benzamido-4,4,4-trifluorobutanoic acid
CID 3487458
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718001
(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 107821860
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 58342744
(2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717876
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid (CID 87913293) is 3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The InChIKey is JCBUSSZTDCYFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2O4/c31-30(32,33)25-16-14-22(15-17-25)21-8-12-24(13-9-21)29(39)35-26(18-27(36)37)34-28(38)23-10-6-20(7-11-23)19-4-2-1-3-5-19/h1-17,26H,18H2,(H,34,38)(H,35,39)(H,36,37).
What are the key properties of 3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 532.52 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylbenzoyl)amino]-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 87913293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).