4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid

C13H21NO4 — CID 106350966

IUPAC4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(CCO)C(C)C
InChIInChI=1S/C13H21NO4/c1-8(2)11(4-5-15)14-7-10-6-12(13(16)17)18-9(10)3/h6,8,11,14-15H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyRYBISGJGLJKTJC-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.78
Rot. Bonds7

About 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid

4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 106350966) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID106350966
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(CCO)C(C)C
InChIInChI=1S/C13H21NO4/c1-8(2)11(4-5-15)14-7-10-6-12(13(16)17)18-9(10)3/h6,8,11,14-15H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyRYBISGJGLJKTJC-UHFFFAOYSA-N
XLogP1.78
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260846
5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid
CID 103230800
4-(4-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 66104366
4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260002
4-[(hex-1-yn-3-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 106231910
4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103251242
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103259185
5-[(1-hydroxy-4-methylpentan-3-yl)amino]furan-2-carboxylic acid
CID 106350355
4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 107853711
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103261487
2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid
CID 106350938

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid (CID 106350966) is 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNC(CCO)C(C)C.
What is the InChIKey of 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is RYBISGJGLJKTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8(2)11(4-5-15)14-7-10-6-12(13(16)17)18-9(10)3/h6,8,11,14-15H,4-5,7H2,1-3H3,(H,16,17).
What are the key properties of 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 106350966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).