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

C19H22FNO4 — CID 118727456

IUPAC3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-fluorophenyl)propanoic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1cccc(F)c1
InChIInChI=1S/C19H22FNO4/c1-11-14(9-16(25-11)19(2,3)4)18(24)21-15(10-17(22)23)12-6-5-7-13(20)8-12/h5-9,15H,10H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyXCQYBSGOXSMAQW-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.97
Rot. Bonds5

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

3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-fluorophenyl)propanoic acid (PubChem CID 118727456) has the molecular formula C19H22FNO4 and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-fluorophenyl)propanoic acid
PubChem CID118727456
Molecular FormulaC19H22FNO4
Molecular Weight347.39 g/mol
Exact Mass347.15
IUPAC Name3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-fluorophenyl)propanoic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1cccc(F)c1
InChIInChI=1S/C19H22FNO4/c1-11-14(9-16(25-11)19(2,3)4)18(24)21-15(10-17(22)23)12-6-5-7-13(20)8-12/h5-9,15H,10H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyXCQYBSGOXSMAQW-UHFFFAOYSA-N
XLogP3.97
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.97
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-(3-fluorophenyl)propanoic acid?
The IUPAC name of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-fluorophenyl)propanoic acid (CID 118727456) is 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-fluorophenyl)propanoic acid is Cc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1cccc(F)c1.
What is the InChIKey of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is XCQYBSGOXSMAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO4/c1-11-14(9-16(25-11)19(2,3)4)18(24)21-15(10-17(22)23)12-6-5-7-13(20)8-12/h5-9,15H,10H2,1-4H3,(H,21,24)(H,22,23).
What are the key properties of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-fluorophenyl)propanoic acid?
3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 347.39 g/mol, XLogP of 3.97, 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-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 118727456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).