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

C16H18N2O5 — CID 39194579

IUPAC4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
SMILESC=C(C)CN1C(=O)COc2cc(NC(=O)CCC(=O)O)ccc21
InChIInChI=1S/C16H18N2O5/c1-10(2)8-18-12-4-3-11(7-13(12)23-9-15(18)20)17-14(19)5-6-16(21)22/h3-4,7H,1,5-6,8-9H2,2H3,(H,17,19)(H,21,22)
InChIKeyLYPIHNFWACJZDX-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.79
Rot. Bonds6

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

4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid (PubChem CID 39194579) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
PubChem CID39194579
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
SMILESC=C(C)CN1C(=O)COc2cc(NC(=O)CCC(=O)O)ccc21
InChIInChI=1S/C16H18N2O5/c1-10(2)8-18-12-4-3-11(7-13(12)23-9-15(18)20)17-14(19)5-6-16(21)22/h3-4,7H,1,5-6,8-9H2,2H3,(H,17,19)(H,21,22)
InChIKeyLYPIHNFWACJZDX-UHFFFAOYSA-N
XLogP1.79
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

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
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide
CID 3282711
2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
CID 82310296
2-methyl-2-[[2-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
CID 92942487
2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 70898644
4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 82035026
N-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-2-phenylacetamide
CID 6488709
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 55796595
4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid
CID 39194373
3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylprop-2-enyl)amino]propanoic acid
CID 82310297
6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid
CID 119220106

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid (CID 39194579) is 4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid is C=C(C)CN1C(=O)COc2cc(NC(=O)CCC(=O)O)ccc21.
What is the InChIKey of 4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?
The InChIKey is LYPIHNFWACJZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-10(2)8-18-12-4-3-11(7-13(12)23-9-15(18)20)17-14(19)5-6-16(21)22/h3-4,7H,1,5-6,8-9H2,2H3,(H,17,19)(H,21,22).
What are the key properties of 4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid?
4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid has a molecular weight of 318.33 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39194579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).