3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid

C17H21NO5 — CID 15035912

IUPAC3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc2c(c1)N(C(C)C)C(=O)C(C)O2
InChIInChI=1S/C17H21NO5/c1-9(2)18-13-8-12(16(21)10(3)7-15(19)20)5-6-14(13)23-11(4)17(18)22/h5-6,8-11H,7H2,1-4H3,(H,19,20)
InChIKeyCFVQCZGGNVDPJG-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.50
Rot. Bonds5

About 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid

3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid (PubChem CID 15035912) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
PubChem CID15035912
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc2c(c1)N(C(C)C)C(=O)C(C)O2
InChIInChI=1S/C17H21NO5/c1-9(2)18-13-8-12(16(21)10(3)7-15(19)20)5-6-14(13)23-11(4)17(18)22/h5-6,8-11H,7H2,1-4H3,(H,19,20)
InChIKeyCFVQCZGGNVDPJG-UHFFFAOYSA-N
XLogP2.50
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid with MolForge

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Related Compounds

6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82019447
4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026249
2,4-dimethyl-6-[2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
CID 82100944
(2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 7536483
6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one
CID 82022132
6-(2-aminoacetyl)-2-ethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339792
2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82063434
2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82142720
6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339789
6-(2-aminopropanoyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339948
2,4-dimethyl-6-[2-(propan-2-ylamino)propanoyl]-1,4-benzoxazin-3-one
CID 82100941
2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid
CID 82025550

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid (CID 15035912) is 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid is CC(CC(=O)O)C(=O)c1ccc2c(c1)N(C(C)C)C(=O)C(C)O2.
What is the InChIKey of 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid?
The InChIKey is CFVQCZGGNVDPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-9(2)18-13-8-12(16(21)10(3)7-15(19)20)5-6-14(13)23-11(4)17(18)22/h5-6,8-11H,7H2,1-4H3,(H,19,20).
What are the key properties of 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid?
3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid is sourced from PubChem (CID 15035912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).