3-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]propanoic acid

C30H31F3N2O5 — CID 20742348

IUPAC3-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C30H31F3N2O5/c1-29(2,3)22-10-8-20(9-11-22)25(28(39)35-23-12-14-24(15-13-23)40-30(31,32)33)18-19-4-6-21(7-5-19)27(38)34-17-16-26(36)37/h4-15,25H,16-18H2,1-3H3,(H,34,38)(H,35,39)(H,36,37)
InChIKeyXNNDVZWCQPPMHC-UHFFFAOYSA-N
MW556.58 g/mol
LogP6.05
Rot. Bonds10

About 3-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]propanoic acid (PubChem CID 20742348) has the molecular formula C30H31F3N2O5 and a molecular weight of 556.58 g/mol. Its IUPAC name is 3-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]propanoic acid
PubChem CID20742348
Molecular FormulaC30H31F3N2O5
Molecular Weight556.58 g/mol
Exact Mass556.22
IUPAC Name3-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C30H31F3N2O5/c1-29(2,3)22-10-8-20(9-11-22)25(28(39)35-23-12-14-24(15-13-23)40-30(31,32)33)18-19-4-6-21(7-5-19)27(38)34-17-16-26(36)37/h4-15,25H,16-18H2,1-3H3,(H,34,38)(H,35,39)(H,36,37)
InChIKeyXNNDVZWCQPPMHC-UHFFFAOYSA-N
XLogP6.05
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]propanoic acid (CID 20742348) is 3-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]propanoic acid is CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]propanoic acid?
The InChIKey is XNNDVZWCQPPMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O5/c1-29(2,3)22-10-8-20(9-11-22)25(28(39)35-23-12-14-24(15-13-23)40-30(31,32)33)18-19-4-6-21(7-5-19)27(38)34-17-16-26(36)37/h4-15,25H,16-18H2,1-3H3,(H,34,38)(H,35,39)(H,36,37).
What are the key properties of 3-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]propanoic acid?
3-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]propanoic acid has a molecular weight of 556.58 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).