2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid

C16H19BrN2O5 — CID 119955263

IUPAC2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C16H19BrN2O5/c1-3-10(2)18(8-16(22)23)14(20)7-19-12-5-4-11(17)6-13(12)24-9-15(19)21/h4-6,10H,3,7-9H2,1-2H3,(H,22,23)
InChIKeyJKXVVNUGGNISCH-UHFFFAOYSA-N
MW399.24 g/mol
LogP1.89
Rot. Bonds6

About 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid

2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid (PubChem CID 119955263) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid
PubChem CID119955263
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Name2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C16H19BrN2O5/c1-3-10(2)18(8-16(22)23)14(20)7-19-12-5-4-11(17)6-13(12)24-9-15(19)21/h4-6,10H,3,7-9H2,1-2H3,(H,22,23)
InChIKeyJKXVVNUGGNISCH-UHFFFAOYSA-N
XLogP1.89
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid (CID 119955263) is 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CN1C(=O)COc2cc(Br)ccc21.
What is the InChIKey of 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid?
The InChIKey is JKXVVNUGGNISCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c1-3-10(2)18(8-16(22)23)14(20)7-19-12-5-4-11(17)6-13(12)24-9-15(19)21/h4-6,10H,3,7-9H2,1-2H3,(H,22,23).
What are the key properties of 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid?
2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid has a molecular weight of 399.24 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid is sourced from PubChem (CID 119955263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).