3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid

C32H38FNO4 — CID 67485113

IUPAC3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid
SMILESCc1cc(OCC(C)CCc2ccc(C(=O)NCCC(=O)O)cc2F)ccc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H38FNO4/c1-21(6-7-24-8-9-25(19-29(24)33)31(37)34-17-16-30(35)36)20-38-27-14-15-28(22(2)18-27)23-10-12-26(13-11-23)32(3,4)5/h8-15,18-19,21H,6-7,16-17,20H2,1-5H3,(H,34,37)(H,35,36)
InChIKeyGNPBLKSNZBKPMA-UHFFFAOYSA-N
MW519.66 g/mol
LogP6.95
Rot. Bonds11

About 3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid

3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid (PubChem CID 67485113) has the molecular formula C32H38FNO4 and a molecular weight of 519.66 g/mol. Its IUPAC name is 3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid
PubChem CID67485113
Molecular FormulaC32H38FNO4
Molecular Weight519.66 g/mol
Exact Mass519.28
IUPAC Name3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid
SMILESCc1cc(OCC(C)CCc2ccc(C(=O)NCCC(=O)O)cc2F)ccc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H38FNO4/c1-21(6-7-24-8-9-25(19-29(24)33)31(37)34-17-16-30(35)36)20-38-27-14-15-28(22(2)18-27)23-10-12-26(13-11-23)32(3,4)5/h8-15,18-19,21H,6-7,16-17,20H2,1-5H3,(H,34,37)(H,35,36)
InChIKeyGNPBLKSNZBKPMA-UHFFFAOYSA-N
XLogP6.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485215
3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 67485313
3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484636
3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276248
3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485610
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
4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide
CID 2225637
3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide
CID 145417707
3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484565
3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11950353
3-[[5-[3-[[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]methyl]pentyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484647

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid (CID 67485113) is 3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid is Cc1cc(OCC(C)CCc2ccc(C(=O)NCCC(=O)O)cc2F)ccc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid?
The InChIKey is GNPBLKSNZBKPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FNO4/c1-21(6-7-24-8-9-25(19-29(24)33)31(37)34-17-16-30(35)36)20-38-27-14-15-28(22(2)18-27)23-10-12-26(13-11-23)32(3,4)5/h8-15,18-19,21H,6-7,16-17,20H2,1-5H3,(H,34,37)(H,35,36).
What are the key properties of 3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid?
3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid has a molecular weight of 519.66 g/mol, XLogP of 6.95, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 67485113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).