5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid

C10H14N2O4 — CID 103238811

IUPAC5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNCCC(N)=O)cc1C(=O)O
InChIInChI=1S/C10H14N2O4/c1-6-8(10(14)15)4-7(16-6)5-12-3-2-9(11)13/h4,12H,2-3,5H2,1H3,(H2,11,13)(H,14,15)
InChIKeyQDGZPFZMYBLNPV-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.25
Rot. Bonds6

About 5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 103238811) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID103238811
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNCCC(N)=O)cc1C(=O)O
InChIInChI=1S/C10H14N2O4/c1-6-8(10(14)15)4-7(16-6)5-12-3-2-9(11)13/h4,12H,2-3,5H2,1H3,(H2,11,13)(H,14,15)
InChIKeyQDGZPFZMYBLNPV-UHFFFAOYSA-N
XLogP0.25
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid
CID 103245932
2-methyl-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-3-carboxylic acid
CID 103263206
5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107318240
3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
CID 43774846
2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid
CID 103250015
5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103232935
5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 114139340
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid
CID 103265710
2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid
CID 106896707
2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
CID 103248628
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 103238811) is 5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNCCC(N)=O)cc1C(=O)O.
What is the InChIKey of 5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is QDGZPFZMYBLNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-6-8(10(14)15)4-7(16-6)5-12-3-2-9(11)13/h4,12H,2-3,5H2,1H3,(H2,11,13)(H,14,15).
What are the key properties of 5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 103238811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).