2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid

C11H15NO4 — CID 114819150

IUPAC2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid
SMILESCc1cc(C(=O)NCC(C)(C)C(=O)O)co1
InChIInChI=1S/C11H15NO4/c1-7-4-8(5-16-7)9(13)12-6-11(2,3)10(14)15/h4-5H,6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyZKINLVNONVLBLY-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.43
Rot. Bonds4

About 2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid

2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid (PubChem CID 114819150) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid
PubChem CID114819150
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid
SMILESCc1cc(C(=O)NCC(C)(C)C(=O)O)co1
InChIInChI=1S/C11H15NO4/c1-7-4-8(5-16-7)9(13)12-6-11(2,3)10(14)15/h4-5H,6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyZKINLVNONVLBLY-UHFFFAOYSA-N
XLogP1.43
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid (CID 114819150) is 2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid is Cc1cc(C(=O)NCC(C)(C)C(=O)O)co1.
What is the InChIKey of 2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid?
The InChIKey is ZKINLVNONVLBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-7-4-8(5-16-7)9(13)12-6-11(2,3)10(14)15/h4-5H,6H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid?
2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(5-methylfuran-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 114819150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).