2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid

C13H14N2O5 — CID 119137153

IUPAC2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C13H14N2O5/c1-14(7-13(18)19)11(16)6-15-9-4-2-3-5-10(9)20-8-12(15)17/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyCISZVAVNCJPBLB-UHFFFAOYSA-N
MW278.26 g/mol
LogP-0.05
Rot. Bonds4

About 2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid

2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid (PubChem CID 119137153) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
PubChem CID119137153
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C13H14N2O5/c1-14(7-13(18)19)11(16)6-15-9-4-2-3-5-10(9)20-8-12(15)17/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyCISZVAVNCJPBLB-UHFFFAOYSA-N
XLogP-0.05
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 72847131
N-(2,3-dimethylphenyl)-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 47064356
4-[2-(2-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 62024634
N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 72896849
4-methyl-4-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119203630
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 39165143
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55401857
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 31985247
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9374640
3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 119136995

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid (CID 119137153) is 2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid is CN(CC(=O)O)C(=O)CN1C(=O)COc2ccccc21.
What is the InChIKey of 2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid?
The InChIKey is CISZVAVNCJPBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-14(7-13(18)19)11(16)6-15-9-4-2-3-5-10(9)20-8-12(15)17/h2-5H,6-8H2,1H3,(H,18,19).
What are the key properties of 2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid?
2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid has a molecular weight of 278.26 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 119137153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).