3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid

C29H35F2N3O4 — CID 10369631

IUPAC3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC2(CC1)CN(c1ccc(F)cc1F)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H35F2N3O4/c1-28(2,3)21-10-13-29(14-11-21)18-33(24-9-8-22(30)16-23(24)31)27(38)34(29)17-19-4-6-20(7-5-19)26(37)32-15-12-25(35)36/h4-9,16,21H,10-15,17-18H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyLJUHOCLOILBHQI-UHFFFAOYSA-N
MW527.61 g/mol
LogP5.59
Rot. Bonds7

About 3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 10369631) has the molecular formula C29H35F2N3O4 and a molecular weight of 527.61 g/mol. Its IUPAC name is 3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID10369631
Molecular FormulaC29H35F2N3O4
Molecular Weight527.61 g/mol
Exact Mass527.26
IUPAC Name3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC2(CC1)CN(c1ccc(F)cc1F)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H35F2N3O4/c1-28(2,3)21-10-13-29(14-11-21)18-33(24-9-8-22(30)16-23(24)31)27(38)34(29)17-19-4-6-20(7-5-19)26(37)32-15-12-25(35)36/h4-9,16,21H,10-15,17-18H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyLJUHOCLOILBHQI-UHFFFAOYSA-N
XLogP5.59
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[3-(4-bromophenyl)-8-tert-butyl-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10460660
3-[[4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10393857
3-[[4-[(8-tert-butyl-3-cyclohexyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-1-yl)methyl]benzoyl]amino]propanoic acid
CID 10414034
3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 58653107
3-[[4-[[8-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 142904929
3-[[4-[3-(4-tert-butylcyclohexyl)-1-(3-fluorophenyl)-2-oxoimidazolidin-4-yl]benzoyl]amino]propanoic acid
CID 67482745
3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353448
4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide
CID 159175375
3-[[4-[2-[3-tert-butyl-8-(2-fluorophenyl)-12-methyl-9-oxo-7-azaspiro[5.6]dodec-7-en-11-yl]ethyl]benzoyl]amino]propanoic acid
CID 90734211
3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353027
3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
CID 58353541
3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
CID 45380441

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid (CID 10369631) is 3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC2(CC1)CN(c1ccc(F)cc1F)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is LJUHOCLOILBHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N3O4/c1-28(2,3)21-10-13-29(14-11-21)18-33(24-9-8-22(30)16-23(24)31)27(38)34(29)17-19-4-6-20(7-5-19)26(37)32-15-12-25(35)36/h4-9,16,21H,10-15,17-18H2,1-3H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 527.61 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10369631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).