2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid

C12H17N3O5 — CID 61465569

IUPAC2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid
SMILESCNC(=O)C(C)NC(=O)NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C12H17N3O5/c1-6(10(16)13-3)15-12(19)14-5-8-4-9(11(17)18)7(2)20-8/h4,6H,5H2,1-3H3,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyGKUQTRKJLORTBZ-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.22
Rot. Bonds5

About 2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid

2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid (PubChem CID 61465569) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid
PubChem CID61465569
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid
SMILESCNC(=O)C(C)NC(=O)NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C12H17N3O5/c1-6(10(16)13-3)15-12(19)14-5-8-4-9(11(17)18)7(2)20-8/h4,6H,5H2,1-3H3,(H,13,16)(H,17,18)(H2,14,15,19)
InChIKeyGKUQTRKJLORTBZ-UHFFFAOYSA-N
XLogP0.22
TPSA120.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61202805
2-methyl-5-[(4-methylpentan-2-ylcarbamoylamino)methyl]furan-3-carboxylic acid
CID 61197084
5-[[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 65048515
5-[(dicyclopropylmethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 61480904
5-[(2,2-difluoroethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 115408082
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
5-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226239
5-[[(4-fluorophenyl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024175
5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 113464825
2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid
CID 103245932
5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226734
5-[[(2-fluorophenyl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024174

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid (CID 61465569) is 2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid is CNC(=O)C(C)NC(=O)NCc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid?
The InChIKey is GKUQTRKJLORTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-6(10(16)13-3)15-12(19)14-5-8-4-9(11(17)18)7(2)20-8/h4,6H,5H2,1-3H3,(H,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 0.22, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 61465569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).