2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid

C16H20N2O4 — CID 82310296

IUPAC2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
SMILESC=C(C)CN1C(=O)COc2ccc(NCC(C)C(=O)O)cc21
InChIInChI=1S/C16H20N2O4/c1-10(2)8-18-13-6-12(17-7-11(3)16(20)21)4-5-14(13)22-9-15(18)19/h4-6,11,17H,1,7-9H2,2-3H3,(H,20,21)
InChIKeyOEWZTNHBISAANO-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.12
Rot. Bonds6

About 2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid

2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid (PubChem CID 82310296) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
PubChem CID82310296
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
SMILESC=C(C)CN1C(=O)COc2ccc(NCC(C)C(=O)O)cc21
InChIInChI=1S/C16H20N2O4/c1-10(2)8-18-13-6-12(17-7-11(3)16(20)21)4-5-14(13)22-9-15(18)19/h4-6,11,17H,1,7-9H2,2-3H3,(H,20,21)
InChIKeyOEWZTNHBISAANO-UHFFFAOYSA-N
XLogP2.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid
CID 82309966
2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 115219347
6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82019452
6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82028456
4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194579
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methylpropyl)acetamide
CID 42787928
6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one
CID 115250542
2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019458
3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
CID 82309965
3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid
CID 82310522
2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid
CID 30766363
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 15994004

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid (CID 82310296) is 2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid is C=C(C)CN1C(=O)COc2ccc(NCC(C)C(=O)O)cc21.
What is the InChIKey of 2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid?
The InChIKey is OEWZTNHBISAANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10(2)8-18-13-6-12(17-7-11(3)16(20)21)4-5-14(13)22-9-15(18)19/h4-6,11,17H,1,7-9H2,2-3H3,(H,20,21).
What are the key properties of 2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid?
2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid has a molecular weight of 304.35 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid is sourced from PubChem (CID 82310296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).