3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid

C11H15NO5 — CID 43774846

IUPAC3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
SMILESCOC(=O)c1cc(CNCCC(=O)O)oc1C
InChIInChI=1S/C11H15NO5/c1-7-9(11(15)16-2)5-8(17-7)6-12-4-3-10(13)14/h5,12H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyFBUUZPCHRORYOD-UHFFFAOYSA-N
MW241.24 g/mol
LogP0.94
Rot. Bonds6

About 3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid

3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid (PubChem CID 43774846) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
PubChem CID43774846
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
SMILESCOC(=O)c1cc(CNCCC(=O)O)oc1C
InChIInChI=1S/C11H15NO5/c1-7-9(11(15)16-2)5-8(17-7)6-12-4-3-10(13)14/h5,12H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyFBUUZPCHRORYOD-UHFFFAOYSA-N
XLogP0.94
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-5-[[[(E)-pent-3-enyl]amino]methyl]furan-3-carboxylate
CID 115907444
methyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 103923948
methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate
CID 103923406
methyl 5-[[3-(diethylamino)propylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219152
methyl 2-methyl-5-[(2-pyridin-4-ylethylamino)methyl]furan-3-carboxylate
CID 60902691
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219136
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate
CID 115924392
methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 60752171
methyl 5-[(2,3-dimethylbutylamino)methyl]-2-methylfuran-3-carboxylate
CID 64569272
methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 103626098
5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103238811

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid (CID 43774846) is 3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid is COC(=O)c1cc(CNCCC(=O)O)oc1C.
What is the InChIKey of 3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid?
The InChIKey is FBUUZPCHRORYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-7-9(11(15)16-2)5-8(17-7)6-12-4-3-10(13)14/h5,12H,3-4,6H2,1-2H3,(H,13,14).
What are the key properties of 3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid?
3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid has a molecular weight of 241.24 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 43774846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).