2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid

C12H12N2O5 — CID 115164147

IUPAC2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H12N2O5/c1-6(11(16)17)10(15)13-7-3-4-9-8(5-7)14(2)12(18)19-9/h3-6H,1-2H3,(H,13,15)(H,16,17)
InChIKeyWALOXLMENOKGPH-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.79
Rot. Bonds3

About 2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid

2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid (PubChem CID 115164147) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
PubChem CID115164147
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H12N2O5/c1-6(11(16)17)10(15)13-7-3-4-9-8(5-7)14(2)12(18)19-9/h3-6H,1-2H3,(H,13,15)(H,16,17)
InChIKeyWALOXLMENOKGPH-UHFFFAOYSA-N
XLogP0.79
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115179138
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-propan-2-ylurea
CID 23505699
2,2,2-trifluoro-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 115190137
2-(3,4-dimethoxyphenyl)-3-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanamide
CID 110411045
tert-butyl N-[3-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate
CID 110608078
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea
CID 95597501
3-(methylamino)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 83547008
2-amino-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pentanamide
CID 119312613
3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one
CID 115235442
(E)-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-phenylprop-2-enamide
CID 110616348
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116926949
3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115122894

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid (CID 115164147) is 2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid is CC(C(=O)O)C(=O)Nc1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid?
The InChIKey is WALOXLMENOKGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-6(11(16)17)10(15)13-7-3-4-9-8(5-7)14(2)12(18)19-9/h3-6H,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid?
2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid has a molecular weight of 264.24 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 115164147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).