5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid

C12H18N2O4 — CID 113409692

IUPAC5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(C)NC(=O)CCNCc1ccc(C(=O)O)o1
InChIInChI=1S/C12H18N2O4/c1-8(2)14-11(15)5-6-13-7-9-3-4-10(18-9)12(16)17/h3-4,8,13H,5-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLOZUNQMGPOQNJK-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.98
Rot. Bonds7

About 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid

5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 113409692) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid
PubChem CID113409692
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(C)NC(=O)CCNCc1ccc(C(=O)O)o1
InChIInChI=1S/C12H18N2O4/c1-8(2)14-11(15)5-6-13-7-9-3-4-10(18-9)12(16)17/h3-4,8,13H,5-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLOZUNQMGPOQNJK-UHFFFAOYSA-N
XLogP0.98
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.98
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

5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid
CID 63317125
3-(furan-2-ylmethylamino)-N-propan-2-ylpropanamide
CID 60765510
N-propan-2-yl-3-[(4-trimethylsilylphenyl)methylamino]propanamide
CID 103438048
5-[(2-methoxypropylamino)methyl]furan-2-carboxylic acid
CID 102696456
5-[[2-(methanesulfonamido)ethylamino]methyl]furan-2-carboxylic acid
CID 55203550
3-[(4-acetamidophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115581419
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317717
5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid
CID 63316686
2-[(5-methylfuran-2-yl)methylamino]-N-propan-2-ylacetamide
CID 43400024
5-[[[4-oxo-4-(propylamino)butanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246000
5-[(3-propan-2-yloxypropanoylamino)methyl]furan-2-carboxylic acid
CID 119245773
5-[[4-(trifluoromethyl)heptylamino]methyl]furan-2-carboxylic acid
CID 163837112

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid (CID 113409692) is 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid is CC(C)NC(=O)CCNCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is LOZUNQMGPOQNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8(2)14-11(15)5-6-13-7-9-3-4-10(18-9)12(16)17/h3-4,8,13H,5-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid?
5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 113409692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).