3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid

C18H19NO6 — CID 126779802

IUPAC3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1cc(=O)c2ccccc2o1)C1CCOCC1
InChIInChI=1S/C18H19NO6/c20-14-11-16(25-15-4-2-1-3-13(14)15)18(23)19(8-5-17(21)22)12-6-9-24-10-7-12/h1-4,11-12H,5-10H2,(H,21,22)
InChIKeyQHLQRQQAKVEHLF-UHFFFAOYSA-N
MW345.35 g/mol
LogP1.89
Rot. Bonds5

About 3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid

3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid (PubChem CID 126779802) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid
PubChem CID126779802
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1cc(=O)c2ccccc2o1)C1CCOCC1
InChIInChI=1S/C18H19NO6/c20-14-11-16(25-15-4-2-1-3-13(14)15)18(23)19(8-5-17(21)22)12-6-9-24-10-7-12/h1-4,11-12H,5-10H2,(H,21,22)
InChIKeyQHLQRQQAKVEHLF-UHFFFAOYSA-N
XLogP1.89
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid (CID 126779802) is 3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid is O=C(O)CCN(C(=O)c1cc(=O)c2ccccc2o1)C1CCOCC1.
What is the InChIKey of 3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid?
The InChIKey is QHLQRQQAKVEHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c20-14-11-16(25-15-4-2-1-3-13(14)15)18(23)19(8-5-17(21)22)12-6-9-24-10-7-12/h1-4,11-12H,5-10H2,(H,21,22).
What are the key properties of 3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid?
3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid has a molecular weight of 345.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 126779802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).