ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate

C11H16N4O5 — CID 47393594

IUPACethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N4O5/c1-3-20-11(17)8(2)13-10(16)4-5-14-6-9(12-7-14)15(18)19/h6-8H,3-5H2,1-2H3,(H,13,16)
InChIKeyLSZFRLFVEDWTMQ-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.25
Rot. Bonds7

About ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate

ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate (PubChem CID 47393594) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate
PubChem CID47393594
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Nameethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N4O5/c1-3-20-11(17)8(2)13-10(16)4-5-14-6-9(12-7-14)15(18)19/h6-8H,3-5H2,1-2H3,(H,13,16)
InChIKeyLSZFRLFVEDWTMQ-UHFFFAOYSA-N
XLogP0.25
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.25
H-Bond Donors ≤ 51
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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Related Compounds

3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid
CID 43356517
N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide
CID 43417891
5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid
CID 82845972
ethyl 4-(4-nitroimidazol-1-yl)butanoate
CID 20711251
methyl 3-(4-nitroimidazol-1-yl)propanoate
CID 11138092
2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid
CID 63913177
butyl 3-(4-nitroimidazol-1-yl)propanoate
CID 112725093
4-methylsulfanyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]butanoic acid
CID 43170228
ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate
CID 31927490
methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
CID 43538188
N-(5-hydroxy-4-methylpentyl)-3-(4-nitroimidazol-1-yl)propanamide
CID 103861971
ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane
CID 67769246

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate?
The IUPAC name of ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate (CID 47393594) is ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate.
What is the SMILES notation for ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate?
The canonical SMILES for ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate is CCOC(=O)C(C)NC(=O)CCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate?
The InChIKey is LSZFRLFVEDWTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-3-20-11(17)8(2)13-10(16)4-5-14-6-9(12-7-14)15(18)19/h6-8H,3-5H2,1-2H3,(H,13,16).
What are the key properties of ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate?
ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate has a molecular weight of 284.27 g/mol, XLogP of 0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate is sourced from PubChem (CID 47393594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).