3-hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid

C10H14N4O6 — CID 43353770

IUPAC3-hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
SMILESCC(O)C(NC(=O)CCn1cnc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H14N4O6/c1-6(15)9(10(17)18)12-8(16)2-3-13-4-7(11-5-13)14(19)20/h4-6,9,15H,2-3H2,1H3,(H,12,16)(H,17,18)
InChIKeyYTVCRHWCNQLCFJ-UHFFFAOYSA-N
MW286.24 g/mol
LogP-0.87
Rot. Bonds7

About 3-hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid

3-hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid (PubChem CID 43353770) has the molecular formula C10H14N4O6 and a molecular weight of 286.24 g/mol. Its IUPAC name is 3-hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
PubChem CID43353770
Molecular FormulaC10H14N4O6
Molecular Weight286.24 g/mol
Exact Mass286.09
IUPAC Name3-hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
SMILESCC(O)C(NC(=O)CCn1cnc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H14N4O6/c1-6(15)9(10(17)18)12-8(16)2-3-13-4-7(11-5-13)14(19)20/h4-6,9,15H,2-3H2,1H3,(H,12,16)(H,17,18)
InChIKeyYTVCRHWCNQLCFJ-UHFFFAOYSA-N
XLogP-0.87
TPSA147.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid (CID 43353770) is 3-hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid is CC(O)C(NC(=O)CCn1cnc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is YTVCRHWCNQLCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O6/c1-6(15)9(10(17)18)12-8(16)2-3-13-4-7(11-5-13)14(19)20/h4-6,9,15H,2-3H2,1H3,(H,12,16)(H,17,18).
What are the key properties of 3-hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid?
3-hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 286.24 g/mol, XLogP of -0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43353770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).