2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid

C20H25NO4 — CID 119222238

IUPAC2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1ccc(CCCCC(=O)N(C)Cc2cc(C(=O)O)c(C)o2)cc1
InChIInChI=1S/C20H25NO4/c1-14-8-10-16(11-9-14)6-4-5-7-19(22)21(3)13-17-12-18(20(23)24)15(2)25-17/h8-12H,4-7,13H2,1-3H3,(H,23,24)
InChIKeyVBPDDPYRLCAZEW-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.97
Rot. Bonds8

About 2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 119222238) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid
PubChem CID119222238
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1ccc(CCCCC(=O)N(C)Cc2cc(C(=O)O)c(C)o2)cc1
InChIInChI=1S/C20H25NO4/c1-14-8-10-16(11-9-14)6-4-5-7-19(22)21(3)13-17-12-18(20(23)24)15(2)25-17/h8-12H,4-7,13H2,1-3H3,(H,23,24)
InChIKeyVBPDDPYRLCAZEW-UHFFFAOYSA-N
XLogP3.97
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119221788
5-[[3-(4-fluorophenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222140
5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222513
5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120686984
2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222646
5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222783
2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid
CID 119226205
5-[[3-(2-methoxyethoxy)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222528
2-methyl-5-[[methyl(3-propan-2-yloxypropanoyl)amino]methyl]furan-3-carboxylic acid
CID 119221935
5-[[(2-methoxyacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222157
5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222033
5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222267

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid (CID 119222238) is 2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid is Cc1ccc(CCCCC(=O)N(C)Cc2cc(C(=O)O)c(C)o2)cc1.
What is the InChIKey of 2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is VBPDDPYRLCAZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-14-8-10-16(11-9-14)6-4-5-7-19(22)21(3)13-17-12-18(20(23)24)15(2)25-17/h8-12H,4-7,13H2,1-3H3,(H,23,24).
What are the key properties of 2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 343.42 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119222238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).