4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid

C12H18N2O4 — CID 106097419

IUPAC4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(C)(C)CC(N)=O
InChIInChI=1S/C12H18N2O4/c1-7-8(4-9(18-7)11(16)17)6-14-12(2,3)5-10(13)15/h4,14H,5-6H2,1-3H3,(H2,13,15)(H,16,17)
InChIKeyDJBLXUFTTSWOJK-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.03
Rot. Bonds6

About 4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid

4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 106097419) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID106097419
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(C)(C)CC(N)=O
InChIInChI=1S/C12H18N2O4/c1-7-8(4-9(18-7)11(16)17)6-14-12(2,3)5-10(13)15/h4,14H,5-6H2,1-3H3,(H2,13,15)(H,16,17)
InChIKeyDJBLXUFTTSWOJK-UHFFFAOYSA-N
XLogP1.03
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103261487
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 114156102
4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 107853711
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
3-[(2,4-dimethylphenyl)methylamino]-3-methylbutanamide
CID 106095989
5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103265349
4-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106238468
3-[(4-fluoro-2-methylphenyl)methylamino]-3-methylbutanamide
CID 104580146
4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103248273
5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103240937
4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103251369
4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103234879

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid (CID 106097419) is 4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNC(C)(C)CC(N)=O.
What is the InChIKey of 4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is DJBLXUFTTSWOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7-8(4-9(18-7)11(16)17)6-14-12(2,3)5-10(13)15/h4,14H,5-6H2,1-3H3,(H2,13,15)(H,16,17).
What are the key properties of 4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 106097419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).