2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid

C13H19NO4 — CID 54907438

IUPAC2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)CCC(C)C)cc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-8(2)4-5-12(15)14-7-10-6-11(13(16)17)9(3)18-10/h6,8H,4-5,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyUKLQXPXEWPDVNO-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.34
Rot. Bonds6

About 2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid

2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid (PubChem CID 54907438) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
PubChem CID54907438
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)CCC(C)C)cc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-8(2)4-5-12(15)14-7-10-6-11(13(16)17)9(3)18-10/h6,8H,4-5,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyUKLQXPXEWPDVNO-UHFFFAOYSA-N
XLogP2.34
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-methoxypentanoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 113382102
5-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226813
2-methyl-5-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]furan-3-carboxylic acid
CID 61428919
2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
CID 119226788
2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid
CID 61023413
2-methyl-5-[(4-methylpentan-2-ylcarbamoylamino)methyl]furan-3-carboxylic acid
CID 61197084
2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
CID 119226401
2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid
CID 119226205
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
5-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61202805
5-[[(2-cyclopentylacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 54907246
5-[[[2-(4-fluorophenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023784

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid (CID 54907438) is 2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid is Cc1oc(CNC(=O)CCC(C)C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid?
The InChIKey is UKLQXPXEWPDVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(2)4-5-12(15)14-7-10-6-11(13(16)17)9(3)18-10/h6,8H,4-5,7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid?
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 54907438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).