2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid

C11H10N2O5 — CID 116920547

IUPAC2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
SMILESCn1c(=O)oc2cc(C(=O)C(N)C(=O)O)ccc21
InChIInChI=1S/C11H10N2O5/c1-13-6-3-2-5(4-7(6)18-11(13)17)9(14)8(12)10(15)16/h2-4,8H,12H2,1H3,(H,15,16)
InChIKeyFWTKRIPNPSNZTH-UHFFFAOYSA-N
MW250.21 g/mol
LogP-0.27
Rot. Bonds3

About 2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid

2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid (PubChem CID 116920547) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is 2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
PubChem CID116920547
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
SMILESCn1c(=O)oc2cc(C(=O)C(N)C(=O)O)ccc21
InChIInChI=1S/C11H10N2O5/c1-13-6-3-2-5(4-7(6)18-11(13)17)9(14)8(12)10(15)16/h2-4,8H,12H2,1H3,(H,15,16)
InChIKeyFWTKRIPNPSNZTH-UHFFFAOYSA-N
XLogP-0.27
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 15644560
6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 116923098
3-methyl-2-oxo-1,3-benzoxazole-6-carbohydrazide
CID 116843326
3-methyl-6-(2-piperidin-1-ylpropanoyl)-1,3-benzoxazol-2-one
CID 11055336
methyl 3-methyl-2-oxo-1,3-benzoxazole-6-carboxylate
CID 15122885
6-(2,2-dimethylpropanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275157
6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275018
ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate
CID 55054066
6-(3,4-dimethylbenzoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275171
6-(2-aminopropanoyl)-3-ethyl-1,3-benzoxazol-2-one
CID 82341277
6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341275
6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275173

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid (CID 116920547) is 2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid is Cn1c(=O)oc2cc(C(=O)C(N)C(=O)O)ccc21.
What is the InChIKey of 2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid?
The InChIKey is FWTKRIPNPSNZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-13-6-3-2-5(4-7(6)18-11(13)17)9(14)8(12)10(15)16/h2-4,8H,12H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid?
2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid has a molecular weight of 250.21 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid is sourced from PubChem (CID 116920547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).