3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid

C13H16N2O6S — CID 82354987

IUPAC3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
SMILESCC1Oc2ccc(S(=O)(=O)NCCC(=O)O)cc2N(C)C1=O
InChIInChI=1S/C13H16N2O6S/c1-8-13(18)15(2)10-7-9(3-4-11(10)21-8)22(19,20)14-6-5-12(16)17/h3-4,7-8,14H,5-6H2,1-2H3,(H,16,17)
InChIKeyCIADMBZNYLWTOV-UHFFFAOYSA-N
MW328.35 g/mol
LogP0.18
Rot. Bonds5

About 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid

3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid (PubChem CID 82354987) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
PubChem CID82354987
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
SMILESCC1Oc2ccc(S(=O)(=O)NCCC(=O)O)cc2N(C)C1=O
InChIInChI=1S/C13H16N2O6S/c1-8-13(18)15(2)10-7-9(3-4-11(10)21-8)22(19,20)14-6-5-12(16)17/h3-4,7-8,14H,5-6H2,1-2H3,(H,16,17)
InChIKeyCIADMBZNYLWTOV-UHFFFAOYSA-N
XLogP0.18
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid
CID 82354975
2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid
CID 82501420
3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 131889206
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
N-[2-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110790097
1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea
CID 126450495
6-benzoyl-2,4-dimethyl-1,4-benzoxazin-3-one
CID 44714874
3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid
CID 2146033
N-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]acetamide
CID 110783694
2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 110211013
2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid
CID 82354970
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid (CID 82354987) is 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid is CC1Oc2ccc(S(=O)(=O)NCCC(=O)O)cc2N(C)C1=O.
What is the InChIKey of 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid?
The InChIKey is CIADMBZNYLWTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-8-13(18)15(2)10-7-9(3-4-11(10)21-8)22(19,20)14-6-5-12(16)17/h3-4,7-8,14H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid?
3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid has a molecular weight of 328.35 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 82354987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).