3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid

C19H23NO4 — CID 118727473

IUPAC3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C19H23NO4/c1-12-14(10-16(24-12)19(2,3)4)18(23)20-15(11-17(21)22)13-8-6-5-7-9-13/h5-10,15H,11H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyDIKPQFGATRYVCD-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.83
Rot. Bonds5

About 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid

3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 118727473) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID118727473
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C19H23NO4/c1-12-14(10-16(24-12)19(2,3)4)18(23)20-15(11-17(21)22)13-8-6-5-7-9-13/h5-10,15H,11H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyDIKPQFGATRYVCD-UHFFFAOYSA-N
XLogP3.83
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid (CID 118727473) is 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid is Cc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is DIKPQFGATRYVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12-14(10-16(24-12)19(2,3)4)18(23)20-15(11-17(21)22)13-8-6-5-7-9-13/h5-10,15H,11H2,1-4H3,(H,20,23)(H,21,22).
What are the key properties of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid?
3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 118727473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).