2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid

C20H22N2O6 — CID 119222601

IUPAC2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CCN2C(=O)C(C)Oc3ccccc32)cc1C(=O)O
InChIInChI=1S/C20H22N2O6/c1-12-15(20(25)26)10-14(27-12)11-21(3)18(23)8-9-22-16-6-4-5-7-17(16)28-13(2)19(22)24/h4-7,10,13H,8-9,11H2,1-3H3,(H,25,26)
InChIKeyVQXRKMQKTFVEMG-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.45
Rot. Bonds6

About 2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 119222601) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid
PubChem CID119222601
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CCN2C(=O)C(C)Oc3ccccc32)cc1C(=O)O
InChIInChI=1S/C20H22N2O6/c1-12-15(20(25)26)10-14(27-12)11-21(3)18(23)8-9-22-16-6-4-5-7-17(16)28-13(2)19(22)24/h4-7,10,13H,8-9,11H2,1-3H3,(H,25,26)
InChIKeyVQXRKMQKTFVEMG-UHFFFAOYSA-N
XLogP2.45
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid (CID 119222601) is 2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid is Cc1oc(CN(C)C(=O)CCN2C(=O)C(C)Oc3ccccc32)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is VQXRKMQKTFVEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-12-15(20(25)26)10-14(27-12)11-21(3)18(23)8-9-22-16-6-4-5-7-17(16)28-13(2)19(22)24/h4-7,10,13H,8-9,11H2,1-3H3,(H,25,26).
What are the key properties of 2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 386.40 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119222601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).