2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid

C13H14N2O5 — CID 82025780

IUPAC2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
SMILESCc1ccc2c(c1)OC(CC(=O)O)C(=O)N2CC(N)=O
InChIInChI=1S/C13H14N2O5/c1-7-2-3-8-9(4-7)20-10(5-12(17)18)13(19)15(8)6-11(14)16/h2-4,10H,5-6H2,1H3,(H2,14,16)(H,17,18)
InChIKeyVFLMHMHXJHTFQF-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.05
Rot. Bonds4

About 2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid

2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 82025780) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
PubChem CID82025780
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
SMILESCc1ccc2c(c1)OC(CC(=O)O)C(=O)N2CC(N)=O
InChIInChI=1S/C13H14N2O5/c1-7-2-3-8-9(4-7)20-10(5-12(17)18)13(19)15(8)6-11(14)16/h2-4,10H,5-6H2,1H3,(H2,14,16)(H,17,18)
InChIKeyVFLMHMHXJHTFQF-UHFFFAOYSA-N
XLogP0.05
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 53016064
2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025800
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588
4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one
CID 144704127
2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid
CID 82025526
2-[7-methyl-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044541
4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82057830
2-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82338407
4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one
CID 82142370
4-[[4-(2-amino-2-oxoethyl)-2-methyl-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 82035026
2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025758
3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 82032784

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The IUPAC name of 2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid (CID 82025780) is 2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid is Cc1ccc2c(c1)OC(CC(=O)O)C(=O)N2CC(N)=O.
What is the InChIKey of 2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The InChIKey is VFLMHMHXJHTFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-7-2-3-8-9(4-7)20-10(5-12(17)18)13(19)15(8)6-11(14)16/h2-4,10H,5-6H2,1H3,(H2,14,16)(H,17,18).
What are the key properties of 2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 278.26 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 82025780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).