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

C29H35Cl2N3O4 — CID 57453246

IUPAC3-[[4-[3-(4-tert-butylcyclohexyl)-2-(2,4-dichlorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(N2/C(=N/c3ccc(Cl)cc3Cl)OCC2c2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C29H35Cl2N3O4/c1-29(2,3)20-8-11-22(12-9-20)34-25(17-38-28(34)33-24-13-10-21(30)16-23(24)31)18-4-6-19(7-5-18)27(37)32-15-14-26(35)36/h4-7,10,13,16,20,22,25H,8-9,11-12,14-15,17H2,1-3H3,(H,32,37)(H,35,36)/b33-28-
InChIKeyVYKNRGFQXAZSQY-MDVFONAFSA-N
MW560.52 g/mol
LogP6.86
Rot. Bonds7

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

3-[[4-[3-(4-tert-butylcyclohexyl)-2-(2,4-dichlorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 57453246) has the molecular formula C29H35Cl2N3O4 and a molecular weight of 560.52 g/mol. Its IUPAC name is 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(2,4-dichlorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-(4-tert-butylcyclohexyl)-2-(2,4-dichlorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid
PubChem CID57453246
Molecular FormulaC29H35Cl2N3O4
Molecular Weight560.52 g/mol
Exact Mass559.20
IUPAC Name3-[[4-[3-(4-tert-butylcyclohexyl)-2-(2,4-dichlorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(N2/C(=N/c3ccc(Cl)cc3Cl)OCC2c2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C29H35Cl2N3O4/c1-29(2,3)20-8-11-22(12-9-20)34-25(17-38-28(34)33-24-13-10-21(30)16-23(24)31)18-4-6-19(7-5-18)27(37)32-15-14-26(35)36/h4-7,10,13,16,20,22,25H,8-9,11-12,14-15,17H2,1-3H3,(H,32,37)(H,35,36)/b33-28-
InChIKeyVYKNRGFQXAZSQY-MDVFONAFSA-N
XLogP6.86
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.52
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(2,4-dichlorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(2,4-dichlorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid (CID 57453246) is 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(2,4-dichlorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(2,4-dichlorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(2,4-dichlorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC(N2/C(=N/c3ccc(Cl)cc3Cl)OCC2c2ccc(C(=O)NCCC(=O)O)cc2)CC1.
What is the InChIKey of 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(2,4-dichlorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is VYKNRGFQXAZSQY-MDVFONAFSA-N. The full InChI is InChI=1S/C29H35Cl2N3O4/c1-29(2,3)20-8-11-22(12-9-20)34-25(17-38-28(34)33-24-13-10-21(30)16-23(24)31)18-4-6-19(7-5-18)27(37)32-15-14-26(35)36/h4-7,10,13,16,20,22,25H,8-9,11-12,14-15,17H2,1-3H3,(H,32,37)(H,35,36)/b33-28-.
What are the key properties of 3-[[4-[3-(4-tert-butylcyclohexyl)-2-(2,4-dichlorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid?
3-[[4-[3-(4-tert-butylcyclohexyl)-2-(2,4-dichlorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 560.52 g/mol, XLogP of 6.86, 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-(2,4-dichlorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 57453246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).