3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid

C9H13N3O3 — CID 62232290

IUPAC3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid
SMILESCn1ccnc1CCNC(=O)CC(=O)O
InChIInChI=1S/C9H13N3O3/c1-12-5-4-10-7(12)2-3-11-8(13)6-9(14)15/h4-5H,2-3,6H2,1H3,(H,11,13)(H,14,15)
InChIKeyVOKKWCZBDLQVBJ-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.45
Rot. Bonds5

About 3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid

3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid (PubChem CID 62232290) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid
PubChem CID62232290
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid
SMILESCn1ccnc1CCNC(=O)CC(=O)O
InChIInChI=1S/C9H13N3O3/c1-12-5-4-10-7(12)2-3-11-8(13)6-9(14)15/h4-5H,2-3,6H2,1H3,(H,11,13)(H,14,15)
InChIKeyVOKKWCZBDLQVBJ-UHFFFAOYSA-N
XLogP-0.45
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid
CID 61215314
2-(4-chlorophenyl)-N-[2-(1-methylimidazol-2-yl)ethyl]acetamide
CID 110476101
4-amino-5-[2-(1-methylimidazol-2-yl)ethylamino]-5-oxopentanoic acid
CID 64890881
2-(butan-2-ylamino)-N-[2-(1-methylimidazol-2-yl)ethyl]acetamide
CID 61210159
(2R)-2-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78977343
2-(2-fluorophenyl)-N-[2-(1-methylimidazol-2-yl)ethyl]acetamide
CID 110476005
N-[2-(1-methylimidazol-2-yl)ethyl]-2-(2-methylphenoxy)acetamide
CID 51102465
N-[2-(1-methylimidazol-2-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51102467
4,6-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pyrimidine-5-carboxamide
CID 122555866
3-cyclopropyl-3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 82003366
3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid
CID 103159174
2-[4-(aminomethyl)triazol-1-yl]-N-[2-(1-methylimidazol-2-yl)ethyl]acetamide
CID 115459572

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid (CID 62232290) is 3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid is Cn1ccnc1CCNC(=O)CC(=O)O.
What is the InChIKey of 3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid?
The InChIKey is VOKKWCZBDLQVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-12-5-4-10-7(12)2-3-11-8(13)6-9(14)15/h4-5H,2-3,6H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid?
3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid has a molecular weight of 211.22 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62232290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).