3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid

C30H32F3NO4 — CID 59729416

IUPAC3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid
SMILESCc1cc(C(CC(C)C)Oc2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H32F3NO4/c1-18(2)15-26(38-25-11-7-22(8-12-25)29(37)34-14-13-27(35)36)23-16-19(3)28(20(4)17-23)21-5-9-24(10-6-21)30(31,32)33/h5-12,16-18,26H,13-15H2,1-4H3,(H,34,37)(H,35,36)
InChIKeyQDUMLMPAZVNDET-UHFFFAOYSA-N
MW527.58 g/mol
LogP7.36
Rot. Bonds10

About 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid

3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid (PubChem CID 59729416) has the molecular formula C30H32F3NO4 and a molecular weight of 527.58 g/mol. Its IUPAC name is 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid
PubChem CID59729416
Molecular FormulaC30H32F3NO4
Molecular Weight527.58 g/mol
Exact Mass527.23
IUPAC Name3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid
SMILESCc1cc(C(CC(C)C)Oc2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H32F3NO4/c1-18(2)15-26(38-25-11-7-22(8-12-25)29(37)34-14-13-27(35)36)23-16-19(3)28(20(4)17-23)21-5-9-24(10-6-21)30(31,32)33/h5-12,16-18,26H,13-15H2,1-4H3,(H,34,37)(H,35,36)
InChIKeyQDUMLMPAZVNDET-UHFFFAOYSA-N
XLogP7.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 11555829
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 91933867
3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid
CID 59729422
3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485342
methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate
CID 67153519
3-[[5-[1-[4-[4-(1,1-difluoroethoxy)phenyl]-3,5-dimethylphenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276155
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate
CID 67484996
3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11951258
3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 11606197
3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid
CID 16750429
3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 59355922
3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67485586

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid (CID 59729416) is 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid is Cc1cc(C(CC(C)C)Oc2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid?
The InChIKey is QDUMLMPAZVNDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO4/c1-18(2)15-26(38-25-11-7-22(8-12-25)29(37)34-14-13-27(35)36)23-16-19(3)28(20(4)17-23)21-5-9-24(10-6-21)30(31,32)33/h5-12,16-18,26H,13-15H2,1-4H3,(H,34,37)(H,35,36).
What are the key properties of 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid?
3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid has a molecular weight of 527.58 g/mol, XLogP of 7.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59729416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).