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

C19H23NO4 — CID 596838

IUPAC2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H23NO4/c1-12-14(11-16(24-12)19(2,3)4)17(21)20-15(18(22)23)10-13-8-6-5-7-9-13/h5-9,11,15H,10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyMCSWOHOPDTWQCL-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.31
Rot. Bonds5

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

2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 596838) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID596838
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H23NO4/c1-12-14(11-16(24-12)19(2,3)4)17(21)20-15(18(22)23)10-13-8-6-5-7-9-13/h5-9,11,15H,10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyMCSWOHOPDTWQCL-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid (CID 596838) is 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid is Cc1oc(C(C)(C)C)cc1C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is MCSWOHOPDTWQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12-14(11-16(24-12)19(2,3)4)17(21)20-15(18(22)23)10-13-8-6-5-7-9-13/h5-9,11,15H,10H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid?
2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 596838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).