4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid

C17H22N2O5 — CID 39194559

IUPAC4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
SMILESCC(C)CCN1C(=O)COc2cc(NC(=O)CCC(=O)O)ccc21
InChIInChI=1S/C17H22N2O5/c1-11(2)7-8-19-13-4-3-12(9-14(13)24-10-16(19)21)18-15(20)5-6-17(22)23/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyCIJNSIANCKOZEX-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.26
Rot. Bonds7

About 4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid

4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid (PubChem CID 39194559) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
PubChem CID39194559
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
SMILESCC(C)CCN1C(=O)COc2cc(NC(=O)CCC(=O)O)ccc21
InChIInChI=1S/C17H22N2O5/c1-11(2)7-8-19-13-4-3-12(9-14(13)24-10-16(19)21)18-15(20)5-6-17(22)23/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyCIJNSIANCKOZEX-UHFFFAOYSA-N
XLogP2.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194583
4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194579
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide
CID 3282711
3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid
CID 95508321
4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid
CID 39194373
N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 26285532
7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one
CID 83163219
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-thiophen-3-ylacetamide
CID 71806546
N-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide
CID 170513092
1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea
CID 126446008
N-(2,3-dihydro-1H-inden-5-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9192840
N-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-2-phenylacetamide
CID 6488709

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid (CID 39194559) is 4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid is CC(C)CCN1C(=O)COc2cc(NC(=O)CCC(=O)O)ccc21.
What is the InChIKey of 4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?
The InChIKey is CIJNSIANCKOZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-11(2)7-8-19-13-4-3-12(9-14(13)24-10-16(19)21)18-15(20)5-6-17(22)23/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,20)(H,22,23).
What are the key properties of 4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?
4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid has a molecular weight of 334.37 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39194559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).