4-amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid

C10H13N5O6 — CID 43171456

IUPAC4-amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)CCn1cnc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H13N5O6/c11-7(16)3-6(10(18)19)13-9(17)1-2-14-4-8(12-5-14)15(20)21/h4-6H,1-3H2,(H2,11,16)(H,13,17)(H,18,19)
InChIKeyKYZMSDYGYNTZML-UHFFFAOYSA-N
MW299.24 g/mol
LogP-1.37
Rot. Bonds8

About 4-amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid

4-amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid (PubChem CID 43171456) has the molecular formula C10H13N5O6 and a molecular weight of 299.24 g/mol. Its IUPAC name is 4-amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid
PubChem CID43171456
Molecular FormulaC10H13N5O6
Molecular Weight299.24 g/mol
Exact Mass299.09
IUPAC Name4-amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)CCn1cnc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H13N5O6/c11-7(16)3-6(10(18)19)13-9(17)1-2-14-4-8(12-5-14)15(20)21/h4-6H,1-3H2,(H2,11,16)(H,13,17)(H,18,19)
InChIKeyKYZMSDYGYNTZML-UHFFFAOYSA-N
XLogP-1.37
TPSA170.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 5-1.37
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 4-amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid (CID 43171456) is 4-amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)CCn1cnc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 4-amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid?
The InChIKey is KYZMSDYGYNTZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O6/c11-7(16)3-6(10(18)19)13-9(17)1-2-14-4-8(12-5-14)15(20)21/h4-6H,1-3H2,(H2,11,16)(H,13,17)(H,18,19).
What are the key properties of 4-amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid?
4-amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid has a molecular weight of 299.24 g/mol, XLogP of -1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(4-nitroimidazol-1-yl)propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 43171456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).