4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid

C17H22N2O5 — CID 39194373

IUPAC4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid
SMILESCCCN1C(=O)C(C)(C)Oc2cc(NC(=O)CCC(=O)O)ccc21
InChIInChI=1S/C17H22N2O5/c1-4-9-19-12-6-5-11(18-14(20)7-8-15(21)22)10-13(12)24-17(2,3)16(19)23/h5-6,10H,4,7-9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyFUYIMJHTKKXGGQ-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.40
Rot. Bonds6

About 4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid

4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid (PubChem CID 39194373) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid
PubChem CID39194373
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid
SMILESCCCN1C(=O)C(C)(C)Oc2cc(NC(=O)CCC(=O)O)ccc21
InChIInChI=1S/C17H22N2O5/c1-4-9-19-12-6-5-11(18-14(20)7-8-15(21)22)10-13(12)24-17(2,3)16(19)23/h5-6,10H,4,7-9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyFUYIMJHTKKXGGQ-UHFFFAOYSA-N
XLogP2.40
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338542
4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid
CID 82035006
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194559
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
2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 82063704
4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 82035026
benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate
CID 40886862
1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
CID 30377690
4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
CID 40886875
4-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
CID 40886812

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid (CID 39194373) is 4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid is CCCN1C(=O)C(C)(C)Oc2cc(NC(=O)CCC(=O)O)ccc21.
What is the InChIKey of 4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid?
The InChIKey is FUYIMJHTKKXGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-4-9-19-12-6-5-11(18-14(20)7-8-15(21)22)10-13(12)24-17(2,3)16(19)23/h5-6,10H,4,7-9H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid?
4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid has a molecular weight of 334.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 39194373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).