4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid

C17H22N2O5 — CID 82035006

IUPAC4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid
SMILESCCCN1C(=O)C(CC)Oc2ccc(NC(=O)CCC(=O)O)cc21
InChIInChI=1S/C17H22N2O5/c1-3-9-19-12-10-11(18-15(20)7-8-16(21)22)5-6-14(12)24-13(4-2)17(19)23/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyCVWVLIQBRLEKEW-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.40
Rot. Bonds7

About 4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid

4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid (PubChem CID 82035006) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid
PubChem CID82035006
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid
SMILESCCCN1C(=O)C(CC)Oc2ccc(NC(=O)CCC(=O)O)cc21
InChIInChI=1S/C17H22N2O5/c1-3-9-19-12-10-11(18-15(20)7-8-16(21)22)5-6-14(12)24-13(4-2)17(19)23/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyCVWVLIQBRLEKEW-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026270
4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid
CID 39194373
3-[3-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid
CID 92942632
3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid
CID 92942633
N-(1,3-benzodioxol-5-yl)-2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 5017270
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3225047
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 82032784
methyl 2-ethyl-3-oxo-4-propyl-1,4-benzoxazine-7-carboxylate
CID 70261480
4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 82035026
N-[(2R)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120568
4-(2-aminoethyl)-2,6-diethyl-1,4-benzoxazin-3-one
CID 82142313

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid (CID 82035006) is 4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid is CCCN1C(=O)C(CC)Oc2ccc(NC(=O)CCC(=O)O)cc21.
What is the InChIKey of 4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid?
The InChIKey is CVWVLIQBRLEKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-9-19-12-10-11(18-15(20)7-8-16(21)22)5-6-14(12)24-13(4-2)17(19)23/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid?
4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid has a molecular weight of 334.37 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 82035006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).