2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid

C12H12N2O5 — CID 116924212

IUPAC2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
SMILESCNC(C(=O)O)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H12N2O5/c1-13-10(12(17)18)11(16)6-2-3-8-7(4-6)14-9(15)5-19-8/h2-4,10,13H,5H2,1H3,(H,14,15)(H,17,18)
InChIKeyBOMPUBYCUFJMDU-UHFFFAOYSA-N
MW264.24 g/mol
LogP-0.13
Rot. Bonds4

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

2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid (PubChem CID 116924212) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
PubChem CID116924212
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
SMILESCNC(C(=O)O)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H12N2O5/c1-13-10(12(17)18)11(16)6-2-3-8-7(4-6)14-9(15)5-19-8/h2-4,10,13H,5H2,1H3,(H,14,15)(H,17,18)
InChIKeyBOMPUBYCUFJMDU-UHFFFAOYSA-N
XLogP-0.13
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one
CID 116826781
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072
4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid
CID 70059918
6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
CID 116923075
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid
CID 116924158
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile
CID 116923719
6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 2398221
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid?
The IUPAC name of 2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid (CID 116924212) is 2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid.
What is the SMILES notation for 2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid?
The canonical SMILES for 2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid is CNC(C(=O)O)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid?
The InChIKey is BOMPUBYCUFJMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-13-10(12(17)18)11(16)6-2-3-8-7(4-6)14-9(15)5-19-8/h2-4,10,13H,5H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid?
2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid has a molecular weight of 264.24 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid is sourced from PubChem (CID 116924212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).