3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid

C29H36FN3O4 — CID 67482836

IUPAC3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(N2/C(=N/c3cccc(F)c3)OCC2c2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C29H36FN3O4/c1-29(2,3)21-11-13-24(14-12-21)33-25(18-37-28(33)32-23-6-4-5-22(30)17-23)19-7-9-20(10-8-19)27(36)31-16-15-26(34)35/h4-10,17,21,24-25H,11-16,18H2,1-3H3,(H,31,36)(H,34,35)/b32-28-
InChIKeyZBYIFMHVEWXNGH-BLCKFSMSSA-N
MW509.62 g/mol
LogP5.70
Rot. Bonds7

About 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid

3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 67482836) has the molecular formula C29H36FN3O4 and a molecular weight of 509.62 g/mol. Its IUPAC name is 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid
PubChem CID67482836
Molecular FormulaC29H36FN3O4
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(N2/C(=N/c3cccc(F)c3)OCC2c2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C29H36FN3O4/c1-29(2,3)21-11-13-24(14-12-21)33-25(18-37-28(33)32-23-6-4-5-22(30)17-23)19-7-9-20(10-8-19)27(36)31-16-15-26(34)35/h4-10,17,21,24-25H,11-16,18H2,1-3H3,(H,31,36)(H,34,35)/b32-28-
InChIKeyZBYIFMHVEWXNGH-BLCKFSMSSA-N
XLogP5.70
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid
CID 67482971
3-[[4-[3-(4-tert-butylcyclohexyl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid
CID 67482668
3-[[4-[3-(4-tert-butylcyclohexyl)-2-(2,4-dichlorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid
CID 57453246
3-[[4-[3-(4-tert-butylcyclohexyl)-1-(3-fluorophenyl)-2-oxoimidazolidin-4-yl]benzoyl]amino]propanoic acid
CID 67482745
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
3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid
CID 67482965
3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502089
3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742121
3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 59122996
3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid
CID 22502343
3-[[6-[[5-[(4-tert-butylcyclohexyl)carbamoyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]methyl]pyridine-3-carbonyl]amino]propanoic acid
CID 11642638
4-tert-butyl-N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]benzamide
CID 113071489

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid (CID 67482836) is 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC(N2/C(=N/c3cccc(F)c3)OCC2c2ccc(C(=O)NCCC(=O)O)cc2)CC1.
What is the InChIKey of 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is ZBYIFMHVEWXNGH-BLCKFSMSSA-N. The full InChI is InChI=1S/C29H36FN3O4/c1-29(2,3)21-11-13-24(14-12-21)33-25(18-37-28(33)32-23-6-4-5-22(30)17-23)19-7-9-20(10-8-19)27(36)31-16-15-26(34)35/h4-10,17,21,24-25H,11-16,18H2,1-3H3,(H,31,36)(H,34,35)/b32-28-.
What are the key properties of 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid?
3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 509.62 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67482836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).