2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid

C16H25NO4 — CID 61023413

IUPAC2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)CC(C)CC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C16H25NO4/c1-10(8-16(3,4)5)6-14(18)17-9-12-7-13(15(19)20)11(2)21-12/h7,10H,6,8-9H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyYBGSPNPKLIQHGM-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.36
Rot. Bonds6

About 2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid

2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid (PubChem CID 61023413) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid
PubChem CID61023413
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)CC(C)CC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C16H25NO4/c1-10(8-16(3,4)5)6-14(18)17-9-12-7-13(15(19)20)11(2)21-12/h7,10H,6,8-9H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyYBGSPNPKLIQHGM-UHFFFAOYSA-N
XLogP3.36
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
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
5-[[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226494
2-methyl-5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]furan-3-carboxylic acid
CID 103628815
2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
CID 119226788
5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687190
2-methyl-5-[(4-methylpentan-2-ylcarbamoylamino)methyl]furan-3-carboxylic acid
CID 61197084
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
2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid
CID 61025083

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid (CID 61023413) is 2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid is Cc1oc(CNC(=O)CC(C)CC(C)(C)C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid?
The InChIKey is YBGSPNPKLIQHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-10(8-16(3,4)5)6-14(18)17-9-12-7-13(15(19)20)11(2)21-12/h7,10H,6,8-9H2,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid?
2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 61023413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).