2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid

C11H10N2O5 — CID 115141348

IUPAC2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid
SMILESCn1c(=O)oc2cc(CNC(=O)C(=O)O)ccc21
InChIInChI=1S/C11H10N2O5/c1-13-7-3-2-6(4-8(7)18-11(13)17)5-12-9(14)10(15)16/h2-4H,5H2,1H3,(H,12,14)(H,15,16)
InChIKeyRFTVBNIYURQQPZ-UHFFFAOYSA-N
MW250.21 g/mol
LogP-0.17
Rot. Bonds2

About 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid

2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid (PubChem CID 115141348) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid
PubChem CID115141348
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid
SMILESCn1c(=O)oc2cc(CNC(=O)C(=O)O)ccc21
InChIInChI=1S/C11H10N2O5/c1-13-7-3-2-6(4-8(7)18-11(13)17)5-12-9(14)10(15)16/h2-4H,5H2,1H3,(H,12,14)(H,15,16)
InChIKeyRFTVBNIYURQQPZ-UHFFFAOYSA-N
XLogP-0.17
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide
CID 115175681
3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid
CID 115163423
3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115162532
3,3-dimethyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786656
2-amino-3-hydroxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115179895
1-benzyl-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]urea
CID 110776292
1-cyclopentyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea
CID 110775565
3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
CID 115235713
N-benzyl-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766483
2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetohydrazide
CID 116843407
2-chloro-N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 115162152
(2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid
CID 170974045

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid (CID 115141348) is 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid is Cn1c(=O)oc2cc(CNC(=O)C(=O)O)ccc21.
What is the InChIKey of 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid?
The InChIKey is RFTVBNIYURQQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-13-7-3-2-6(4-8(7)18-11(13)17)5-12-9(14)10(15)16/h2-4H,5H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid?
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid has a molecular weight of 250.21 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid is sourced from PubChem (CID 115141348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).