4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid

C10H14N4O5 — CID 43170772

IUPAC4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N4O5/c15-9(11-4-1-2-10(16)17)3-5-13-6-8(12-7-13)14(18)19/h6-7H,1-5H2,(H,11,15)(H,16,17)
InChIKeyFIOYDVLVLCPLIO-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.16
Rot. Bonds8

About 4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid

4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid (PubChem CID 43170772) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
PubChem CID43170772
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N4O5/c15-9(11-4-1-2-10(16)17)3-5-13-6-8(12-7-13)14(18)19/h6-7H,1-5H2,(H,11,15)(H,16,17)
InChIKeyFIOYDVLVLCPLIO-UHFFFAOYSA-N
XLogP0.16
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid (CID 43170772) is 4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid is O=C(O)CCCNC(=O)CCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is FIOYDVLVLCPLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5/c15-9(11-4-1-2-10(16)17)3-5-13-6-8(12-7-13)14(18)19/h6-7H,1-5H2,(H,11,15)(H,16,17).
What are the key properties of 4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 270.25 g/mol, XLogP of 0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43170772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).