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

C30H39N3O4 — CID 67482971

IUPAC3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid
SMILESCc1cccc(/N=C2\OCC(c3ccc(C(=O)NCCC(=O)O)cc3)N2C2CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C30H39N3O4/c1-20-6-5-7-24(18-20)32-29-33(25-14-12-23(13-15-25)30(2,3)4)26(19-37-29)21-8-10-22(11-9-21)28(36)31-17-16-27(34)35/h5-11,18,23,25-26H,12-17,19H2,1-4H3,(H,31,36)(H,34,35)/b32-29-
InChIKeyGBTPAWJAAZUWDF-OVXWJCGASA-N
MW505.66 g/mol
LogP5.87
Rot. Bonds7

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

3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 67482971) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid
PubChem CID67482971
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Name3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid
SMILESCc1cccc(/N=C2\OCC(c3ccc(C(=O)NCCC(=O)O)cc3)N2C2CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C30H39N3O4/c1-20-6-5-7-24(18-20)32-29-33(25-14-12-23(13-15-25)30(2,3)4)26(19-37-29)21-8-10-22(11-9-21)28(36)31-17-16-27(34)35/h5-11,18,23,25-26H,12-17,19H2,1-4H3,(H,31,36)(H,34,35)/b32-29-
InChIKeyGBTPAWJAAZUWDF-OVXWJCGASA-N
XLogP5.87
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.87
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-fluorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid
CID 67482836
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-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 11352329
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)-[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-[[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-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
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
3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501917

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid (CID 67482971) is 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid is Cc1cccc(/N=C2\OCC(c3ccc(C(=O)NCCC(=O)O)cc3)N2C2CCC(C(C)(C)C)CC2)c1.
What is the InChIKey of 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is GBTPAWJAAZUWDF-OVXWJCGASA-N. The full InChI is InChI=1S/C30H39N3O4/c1-20-6-5-7-24(18-20)32-29-33(25-14-12-23(13-15-25)30(2,3)4)26(19-37-29)21-8-10-22(11-9-21)28(36)31-17-16-27(34)35/h5-11,18,23,25-26H,12-17,19H2,1-4H3,(H,31,36)(H,34,35)/b32-29-.
What are the key properties of 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid?
3-[[4-[3-(4-tert-butylcyclohexyl)-2-(3-methylphenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 505.66 g/mol, XLogP of 5.87, 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-methylphenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67482971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).