3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid

C11H16N4O5 — CID 61008710

IUPAC3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N4O5/c1-2-14(6-4-11(17)18)10(16)3-5-13-7-9(12-8-13)15(19)20/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyHMSQJGGDLLVWPR-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.50
Rot. Bonds8

About 3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid

3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid (PubChem CID 61008710) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid
PubChem CID61008710
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N4O5/c1-2-14(6-4-11(17)18)10(16)3-5-13-7-9(12-8-13)15(19)20/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyHMSQJGGDLLVWPR-UHFFFAOYSA-N
XLogP0.50
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-(4-nitroimidazol-1-yl)propanamide
CID 115902382
methyl 3-(4-nitroimidazol-1-yl)propanoate
CID 11138092
2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid
CID 63913177
5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid
CID 82845972
3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid
CID 43356517
ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate
CID 47393594
ethyl 4-(4-nitroimidazol-1-yl)butanoate
CID 20711251
3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid
CID 119191397
1-hexyl-4-nitroimidazole
CID 26793694
N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide
CID 43417891
N-ethyl-3-(4-nitroimidazol-1-yl)propan-1-amine
CID 61387463
(NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine
CID 102398904

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid (CID 61008710) is 3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)CCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of 3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid?
The InChIKey is HMSQJGGDLLVWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-2-14(6-4-11(17)18)10(16)3-5-13-7-9(12-8-13)15(19)20/h7-8H,2-6H2,1H3,(H,17,18).
What are the key properties of 3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid?
3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid has a molecular weight of 284.27 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 61008710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).