4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid

C11H17NO5 — CID 103261487

IUPAC4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(C)(CO)CO
InChIInChI=1S/C11H17NO5/c1-7-8(3-9(17-7)10(15)16)4-12-11(2,5-13)6-14/h3,12-14H,4-6H2,1-2H3,(H,15,16)
InChIKeyOUKNNOWMZPCOSH-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.12
Rot. Bonds6

About 4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid

4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103261487) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID103261487
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(C)(CO)CO
InChIInChI=1S/C11H17NO5/c1-7-8(3-9(17-7)10(15)16)4-12-11(2,5-13)6-14/h3,12-14H,4-6H2,1-2H3,(H,15,16)
InChIKeyOUKNNOWMZPCOSH-UHFFFAOYSA-N
XLogP0.12
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 114156102
4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 106097419
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103265349
4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 107853711
4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103248273
4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 844983
5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103240937
4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103234879
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 106350966
4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103251369
4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103235066

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid (CID 103261487) is 4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNC(C)(CO)CO.
What is the InChIKey of 4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is OUKNNOWMZPCOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-7-8(3-9(17-7)10(15)16)4-12-11(2,5-13)6-14/h3,12-14H,4-6H2,1-2H3,(H,15,16).
What are the key properties of 4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103261487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).