2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one

C30H41ClN2O7 — CID 158594642

IUPAC2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one
SMILESCC(C)C(C)(N)C(=O)O.COc1cccc(C(=O)Cl)c1C.COc1cccc(C2=NC(C)(C(C)C)C(=O)O2)c1C
InChIInChI=1S/C15H19NO3.C9H9ClO2.C6H13NO2/c1-9(2)15(4)14(17)19-13(16-15)11-7-6-8-12(18-5)10(11)3;1-6-7(9(10)11)4-3-5-8(6)12-2;1-4(2)6(3,7)5(8)9/h6-9H,1-5H3;3-5H,1-2H3;4H,7H2,1-3H3,(H,8,9)
InChIKeyHUWHUMIVESKEAF-UHFFFAOYSA-N
MW577.12 g/mol
LogP5.55
Rot. Bonds7

About 2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one

2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one (PubChem CID 158594642) has the molecular formula C30H41ClN2O7 and a molecular weight of 577.12 g/mol. Its IUPAC name is 2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one
PubChem CID158594642
Molecular FormulaC30H41ClN2O7
Molecular Weight577.12 g/mol
Exact Mass576.26
IUPAC Name2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one
SMILESCC(C)C(C)(N)C(=O)O.COc1cccc(C(=O)Cl)c1C.COc1cccc(C2=NC(C)(C(C)C)C(=O)O2)c1C
InChIInChI=1S/C15H19NO3.C9H9ClO2.C6H13NO2/c1-9(2)15(4)14(17)19-13(16-15)11-7-6-8-12(18-5)10(11)3;1-6-7(9(10)11)4-3-5-8(6)12-2;1-4(2)6(3,7)5(8)9/h6-9H,1-5H3;3-5H,1-2H3;4H,7H2,1-3H3,(H,8,9)
InChIKeyHUWHUMIVESKEAF-UHFFFAOYSA-N
XLogP5.55
TPSA137.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.12
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one?
The IUPAC name of 2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one (CID 158594642) is 2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for 2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one?
The canonical SMILES for 2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one is CC(C)C(C)(N)C(=O)O.COc1cccc(C(=O)Cl)c1C.COc1cccc(C2=NC(C)(C(C)C)C(=O)O2)c1C.
What is the InChIKey of 2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one?
The InChIKey is HUWHUMIVESKEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3.C9H9ClO2.C6H13NO2/c1-9(2)15(4)14(17)19-13(16-15)11-7-6-8-12(18-5)10(11)3;1-6-7(9(10)11)4-3-5-8(6)12-2;1-4(2)6(3,7)5(8)9/h6-9H,1-5H3;3-5H,1-2H3;4H,7H2,1-3H3,(H,8,9).
What are the key properties of 2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one?
2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one has a molecular weight of 577.12 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 158594642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).