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

C13H16N2O4 — CID 115219347

IUPAC2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESCNc1ccc2c(c1)N(CC(C)C(=O)O)C(=O)CO2
InChIInChI=1S/C13H16N2O4/c1-8(13(17)18)6-15-10-5-9(14-2)3-4-11(10)19-7-12(15)16/h3-5,8,14H,6-7H2,1-2H3,(H,17,18)
InChIKeyGDQBNBHCIUVWCM-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.17
Rot. Bonds4

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

2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (PubChem CID 115219347) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
PubChem CID115219347
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESCNc1ccc2c(c1)N(CC(C)C(=O)O)C(=O)CO2
InChIInChI=1S/C13H16N2O4/c1-8(13(17)18)6-15-10-5-9(14-2)3-4-11(10)19-7-12(15)16/h3-5,8,14H,6-7H2,1-2H3,(H,17,18)
InChIKeyGDQBNBHCIUVWCM-UHFFFAOYSA-N
XLogP1.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
CID 82310296
3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid
CID 82309966
6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one
CID 115257791
6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid
CID 115169850
1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione
CID 115175502
methyl 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carboxylate
CID 115190502
6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one
CID 115167767
6-(methylamino)-4-piperidin-4-yl-1,4-benzoxazin-3-one
CID 115118403
N-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)cyclobutanecarboxamide
CID 110493196
2-(3,4-dimethoxyphenyl)-N-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)acetamide
CID 110493193
3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid
CID 95508326
2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019458

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (CID 115219347) is 2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is CNc1ccc2c(c1)N(CC(C)C(=O)O)C(=O)CO2.
What is the InChIKey of 2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The InChIKey is GDQBNBHCIUVWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(13(17)18)6-15-10-5-9(14-2)3-4-11(10)19-7-12(15)16/h3-5,8,14H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is sourced from PubChem (CID 115219347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).