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

C22H29NO4 — CID 118727458

IUPAC3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C22H29NO4/c1-13(2)15-7-9-16(10-8-15)18(12-20(24)25)23-21(26)17-11-19(22(4,5)6)27-14(17)3/h7-11,13,18H,12H2,1-6H3,(H,23,26)(H,24,25)
InChIKeyFXCLQYZAEAKOQB-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.95
Rot. Bonds6

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

3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid (PubChem CID 118727458) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid
PubChem CID118727458
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C22H29NO4/c1-13(2)15-7-9-16(10-8-15)18(12-20(24)25)23-21(26)17-11-19(22(4,5)6)27-14(17)3/h7-11,13,18H,12H2,1-6H3,(H,23,26)(H,24,25)
InChIKeyFXCLQYZAEAKOQB-UHFFFAOYSA-N
XLogP4.95
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.95
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
3-{[(5-Tert-butyl-2-methylfuran-3-yl)carbonyl]amino}benzoic acid
CID 778319
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
4-N-(1-hydroxypropan-2-yl)-2-N-methyl-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
CID 146434341
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
2-{[5-(3,4-Dimethoxy-phenyl)-2-methyl-furan-3-carbonyl]-amino}-3-methyl-butyric acid
CID 655924
N-(3,3-diphenylpropyl)-2,5-dimethylfuran-3-carboxamide
CID 4879946

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid (CID 118727458) is 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid is Cc1oc(C(C)(C)C)cc1C(=O)NC(CC(=O)O)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid?
The InChIKey is FXCLQYZAEAKOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-13(2)15-7-9-16(10-8-15)18(12-20(24)25)23-21(26)17-11-19(22(4,5)6)27-14(17)3/h7-11,13,18H,12H2,1-6H3,(H,23,26)(H,24,25).
What are the key properties of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid?
3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid has a molecular weight of 371.48 g/mol, XLogP of 4.95, 6 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-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 118727458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).