3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid

C17H19NO4 — CID 82324405

IUPAC3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid
SMILESCc1ccc(CN(CC(C)C(=O)O)C(=O)c2ccco2)cc1
InChIInChI=1S/C17H19NO4/c1-12-5-7-14(8-6-12)11-18(10-13(2)17(20)21)16(19)15-4-3-9-22-15/h3-9,13H,10-11H2,1-2H3,(H,20,21)
InChIKeyJLBJLLBLNMDSEL-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.95
Rot. Bonds6

About 3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid

3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid (PubChem CID 82324405) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid
PubChem CID82324405
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid
SMILESCc1ccc(CN(CC(C)C(=O)O)C(=O)c2ccco2)cc1
InChIInChI=1S/C17H19NO4/c1-12-5-7-14(8-6-12)11-18(10-13(2)17(20)21)16(19)15-4-3-9-22-15/h3-9,13H,10-11H2,1-2H3,(H,20,21)
InChIKeyJLBJLLBLNMDSEL-UHFFFAOYSA-N
XLogP2.95
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[benzoyl(benzyl)amino]-2-methylpropanoic acid
CID 82324559
N,N-dibenzylfuran-2-carboxamide
CID 762503
2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid
CID 82323323
3-[furan-2-carbonyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylpropanoic acid
CID 82324412
3-[benzoyl(furan-2-ylmethyl)amino]-2-methylpropanoic acid
CID 82324557
3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid
CID 122146155
(2R)-3-[cyclopropyl(furan-2-carbonyl)amino]-2-methylpropanoic acid
CID 95539585
3-[4-fluoro-N-(furan-2-carbonyl)anilino]-2-methylpropanoic acid
CID 82321510
(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
CID 95537487
N-benzyl-N-[(5-methylfuran-2-yl)methyl]furan-2-carboxamide
CID 42773295
ethyl 2-[benzyl(furan-2-carbonyl)amino]acetate
CID 51095282
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 4577131

Frequently Asked Questions

What is the IUPAC name of 3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid (CID 82324405) is 3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid is Cc1ccc(CN(CC(C)C(=O)O)C(=O)c2ccco2)cc1.
What is the InChIKey of 3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid?
The InChIKey is JLBJLLBLNMDSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-12-5-7-14(8-6-12)11-18(10-13(2)17(20)21)16(19)15-4-3-9-22-15/h3-9,13H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid?
3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82324405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).