3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid

C28H30F3NO3S — CID 24872199

IUPAC3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCCSc1ccc2cc(C(CCC)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1C(F)(F)F
InChIInChI=1S/C28H30F3NO3S/c1-3-5-22(18-6-8-19(9-7-18)27(35)32-15-14-25(33)34)20-10-12-23-21(17-20)11-13-24(36-16-4-2)26(23)28(29,30)31/h6-13,17,22H,3-5,14-16H2,1-2H3,(H,32,35)(H,33,34)
InChIKeyGBEVICHPSMDGHH-UHFFFAOYSA-N
MW517.61 g/mol
LogP7.50
Rot. Bonds11

About 3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 24872199) has the molecular formula C28H30F3NO3S and a molecular weight of 517.61 g/mol. Its IUPAC name is 3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID24872199
Molecular FormulaC28H30F3NO3S
Molecular Weight517.61 g/mol
Exact Mass517.19
IUPAC Name3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCCSc1ccc2cc(C(CCC)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1C(F)(F)F
InChIInChI=1S/C28H30F3NO3S/c1-3-5-22(18-6-8-19(9-7-18)27(35)32-15-14-25(33)34)20-10-12-23-21(17-20)11-13-24(36-16-4-2)26(23)28(29,30)31/h6-13,17,22H,3-5,14-16H2,1-2H3,(H,32,35)(H,33,34)
InChIKeyGBEVICHPSMDGHH-UHFFFAOYSA-N
XLogP7.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 24872547
3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829607
4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid
CID 174567047
3-[[4-[1-oxo-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[4-(trifluoromethyl)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46870238
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid
CID 46896932
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829831
3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829905
methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
CID 67343212
3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 58995089
3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937534
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46240694

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid (CID 24872199) is 3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid is CCCSc1ccc2cc(C(CCC)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1C(F)(F)F.
What is the InChIKey of 3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is GBEVICHPSMDGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO3S/c1-3-5-22(18-6-8-19(9-7-18)27(35)32-15-14-25(33)34)20-10-12-23-21(17-20)11-13-24(36-16-4-2)26(23)28(29,30)31/h6-13,17,22H,3-5,14-16H2,1-2H3,(H,32,35)(H,33,34).
What are the key properties of 3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 517.61 g/mol, XLogP of 7.50, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24872199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).