3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid

C20H25NO4 — CID 118727454

IUPAC3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2cc(C(C)(C)C)oc2C)cc1
InChIInChI=1S/C20H25NO4/c1-12-6-8-14(9-7-12)16(11-18(22)23)21-19(24)15-10-17(20(3,4)5)25-13(15)2/h6-10,16H,11H2,1-5H3,(H,21,24)(H,22,23)
InChIKeyXPRQEFPTFTXAHY-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.14
Rot. Bonds5

About 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid

3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 118727454) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid
PubChem CID118727454
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2cc(C(C)(C)C)oc2C)cc1
InChIInChI=1S/C20H25NO4/c1-12-6-8-14(9-7-12)16(11-18(22)23)21-19(24)15-10-17(20(3,4)5)25-13(15)2/h6-10,16H,11H2,1-5H3,(H,21,24)(H,22,23)
InChIKeyXPRQEFPTFTXAHY-UHFFFAOYSA-N
XLogP4.14
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-(6-phenylhexyl)carbamate
CID 46916519
4-[(5-Isobutyl-2-methyl-furan-3-carbonyl)-amino]-butyric acid
CID 2932477
N-Benzyl-3-(5-methyl-furan-2-yl)-propionamide
CID 827173
3-{[(5-Tert-butyl-2-methylfuran-3-yl)carbonyl]amino}benzoic acid
CID 778319
2-methyl-N-(4-phenylbutyl)-3-furamide
CID 2164788
2,5-dimethyl-N-[1-(4-methylphenyl)ethyl]furan-3-carboxamide
CID 2932803
2-methyl-N-(4-phenylbutan-2-yl)furan-3-carboxamide
CID 2933467
[3-(4-carbamoyl-5-methylfuran-2-yl)phenyl] N-(6-phenylhexyl)carbamate
CID 46916516
[3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate
CID 46916518
Cyclafuramid
CID 93178
2-[(2,5-Dimethyl-furan-3-carbonyl)-amino]-3-phenyl-propionic acid
CID 2896685
4-[(2-Methyl-4,5,6,7-Tetrahydro-Benzofuran-3-Carbonyl)-Amino]-Butyric Acid
CID 595720

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid (CID 118727454) is 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2cc(C(C)(C)C)oc2C)cc1.
What is the InChIKey of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is XPRQEFPTFTXAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-12-6-8-14(9-7-12)16(11-18(22)23)21-19(24)15-10-17(20(3,4)5)25-13(15)2/h6-10,16H,11H2,1-5H3,(H,21,24)(H,22,23).
What are the key properties of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid?
3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 343.42 g/mol, XLogP of 4.14, 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-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 118727454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).