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

C30H32F3NO3S — CID 67485342

IUPAC3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCc1cc(SCC(C)CCc2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H32F3NO3S/c1-19(4-5-22-6-8-24(9-7-22)29(37)34-15-14-27(35)36)18-38-26-16-20(2)28(21(3)17-26)23-10-12-25(13-11-23)30(31,32)33/h6-13,16-17,19H,4-5,14-15,18H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyYCRZFRPXJIMOOS-UHFFFAOYSA-N
MW543.65 g/mol
LogP7.55
Rot. Bonds11

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

3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 67485342) has the molecular formula C30H32F3NO3S and a molecular weight of 543.65 g/mol. Its IUPAC name is 3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid
PubChem CID67485342
Molecular FormulaC30H32F3NO3S
Molecular Weight543.65 g/mol
Exact Mass543.21
IUPAC Name3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCc1cc(SCC(C)CCc2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H32F3NO3S/c1-19(4-5-22-6-8-24(9-7-22)29(37)34-15-14-27(35)36)18-38-26-16-20(2)28(21(3)17-26)23-10-12-25(13-11-23)30(31,32)33/h6-13,16-17,19H,4-5,14-15,18H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyYCRZFRPXJIMOOS-UHFFFAOYSA-N
XLogP7.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[4-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylpentyl]benzoyl]amino]propanoate
CID 67486259
3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 67485313
3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485215
3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid
CID 59729416
3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 67484764
3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 87417757
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 91933867
3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
CID 11852647
3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852851
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-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid
CID 24765047
3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
CID 67485213

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid (CID 67485342) is 3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid is Cc1cc(SCC(C)CCc2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid?
The InChIKey is YCRZFRPXJIMOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO3S/c1-19(4-5-22-6-8-24(9-7-22)29(37)34-15-14-27(35)36)18-38-26-16-20(2)28(21(3)17-26)23-10-12-25(13-11-23)30(31,32)33/h6-13,16-17,19H,4-5,14-15,18H2,1-3H3,(H,34,37)(H,35,36).
What are the key properties of 3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid?
3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid has a molecular weight of 543.65 g/mol, XLogP of 7.55, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67485342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).