dimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C20H26N2O6 — CID 168632708

IUPACdimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(NC(=O)CC(C)C)ccc2C)COC1
InChIInChI=1S/C20H26N2O6/c1-12(2)8-17(23)21-14-7-6-13(3)16(9-14)22-11-28-10-15(19(24)26-4)18(22)20(25)27-5/h6-7,9,12H,8,10-11H2,1-5H3,(H,21,23)
InChIKeyQUWBSZYTIVERAQ-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.37
Rot. Bonds6

About dimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632708) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is dimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632708
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Namedimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(NC(=O)CC(C)C)ccc2C)COC1
InChIInChI=1S/C20H26N2O6/c1-12(2)8-17(23)21-14-7-6-13(3)16(9-14)22-11-28-10-15(19(24)26-4)18(22)20(25)27-5/h6-7,9,12H,8,10-11H2,1-5H3,(H,21,23)
InChIKeyQUWBSZYTIVERAQ-UHFFFAOYSA-N
XLogP2.37
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632363
dimethyl 3-[2-methyl-5-(2-methylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632281
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
dimethyl 3-(4-methoxycarbonyl-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600780
dimethyl 3-[5-methoxy-2-(2-methylpropanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633792
(3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95211055
dimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631450
dimethyl 3-(4-bromo-2-methoxycarbonyl-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633550
dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635804
dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632177
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid
CID 168636140
dimethyl 3-[2-[(4-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634202

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632708) is dimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(NC(=O)CC(C)C)ccc2C)COC1.
What is the InChIKey of dimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is QUWBSZYTIVERAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-12(2)8-17(23)21-14-7-6-13(3)16(9-14)22-11-28-10-15(19(24)26-4)18(22)20(25)27-5/h6-7,9,12H,8,10-11H2,1-5H3,(H,21,23).
What are the key properties of dimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 390.44 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-methyl-5-(3-methylbutanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).