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

C16H22N2O4 — CID 95508321

IUPAC3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)c1ccc2c(c1)OCC(=O)N2C
InChIInChI=1S/C16H22N2O4/c1-11(2)9-18(7-6-16(20)21)12-4-5-13-14(8-12)22-10-15(19)17(13)3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,20,21)
InChIKeyFDIREXORFRMRSV-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.98
Rot. Bonds6

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

3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid (PubChem CID 95508321) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid
PubChem CID95508321
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)c1ccc2c(c1)OCC(=O)N2C
InChIInChI=1S/C16H22N2O4/c1-11(2)9-18(7-6-16(20)21)12-4-5-13-14(8-12)22-10-15(19)17(13)3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,20,21)
InChIKeyFDIREXORFRMRSV-UHFFFAOYSA-N
XLogP1.98
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid (CID 95508321) is 3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)c1ccc2c(c1)OCC(=O)N2C.
What is the InChIKey of 3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid?
The InChIKey is FDIREXORFRMRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11(2)9-18(7-6-16(20)21)12-4-5-13-14(8-12)22-10-15(19)17(13)3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,20,21).
What are the key properties of 3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid?
3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 95508321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).