2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid

C12H15NO5 — CID 55147819

IUPAC2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1ccc(=O)oc1
InChIInChI=1S/C12H15NO5/c1-8(2)5-13(6-10(14)15)12(17)9-3-4-11(16)18-7-9/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKeyQVRPTBFSQABWLG-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.82
Rot. Bonds5

About 2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid

2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid (PubChem CID 55147819) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid
PubChem CID55147819
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1ccc(=O)oc1
InChIInChI=1S/C12H15NO5/c1-8(2)5-13(6-10(14)15)12(17)9-3-4-11(16)18-7-9/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKeyQVRPTBFSQABWLG-UHFFFAOYSA-N
XLogP0.82
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid (CID 55147819) is 2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)c1ccc(=O)oc1.
What is the InChIKey of 2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid?
The InChIKey is QVRPTBFSQABWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-8(2)5-13(6-10(14)15)12(17)9-3-4-11(16)18-7-9/h3-4,7-8H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid?
2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid has a molecular weight of 253.25 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 55147819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).