2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid

C11H14N2O6 — CID 20848091

IUPAC2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(C=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H14N2O6/c1-7(2)5-8(11(15)16)12(6-14)9-3-4-10(19-9)13(17)18/h3-4,6-8H,5H2,1-2H3,(H,15,16)
InChIKeyQQOQVHUQOWTYMP-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.65
Rot. Bonds7

About 2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid

2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid (PubChem CID 20848091) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid
PubChem CID20848091
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(C=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H14N2O6/c1-7(2)5-8(11(15)16)12(6-14)9-3-4-10(19-9)13(17)18/h3-4,6-8H,5H2,1-2H3,(H,15,16)
InChIKeyQQOQVHUQOWTYMP-UHFFFAOYSA-N
XLogP1.65
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid
CID 20848189
4-[4-[formyl-(5-nitrofuran-2-yl)amino]phenyl]butanoic acid
CID 174587117
1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol
CID 62335414
N-(1-amino-4-methylpentan-2-yl)-5-nitrofuran-2-carboxamide
CID 63887141
4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid
CID 114374662
1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid
CID 174283140
4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid
CID 122072992
N-(2-chloro-4-methylpentyl)-5-nitrofuran-2-carboxamide
CID 107157274
4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol
CID 61245533
N-(2-methylpropyl)-2-(5-nitrofuran-2-yl)prop-2-enamide
CID 21116929
4-(4-chlorophenyl)-2-[formyl-(5-nitrofuran-2-yl)amino]thiophene-3-carboxylic acid
CID 174652543
N-benzyl-N-methoxy-5-nitrofuran-2-amine
CID 174830147

Frequently Asked Questions

What is the IUPAC name of 2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid (CID 20848091) is 2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(C=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid?
The InChIKey is QQOQVHUQOWTYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-7(2)5-8(11(15)16)12(6-14)9-3-4-10(19-9)13(17)18/h3-4,6-8H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid?
2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid has a molecular weight of 270.24 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl-(5-nitrofuran-2-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 20848091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).