3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid

C12H20N4O3 — CID 107498349

IUPAC3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1cn(CCN)cn1
InChIInChI=1S/C12H20N4O3/c1-3-16(6-9(2)12(18)19)11(17)10-7-15(5-4-13)8-14-10/h7-9H,3-6,13H2,1-2H3,(H,18,19)
InChIKeyDBTPZKUKZUHLQL-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.02
Rot. Bonds7

About 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid

3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 107498349) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid
PubChem CID107498349
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1cn(CCN)cn1
InChIInChI=1S/C12H20N4O3/c1-3-16(6-9(2)12(18)19)11(17)10-7-15(5-4-13)8-14-10/h7-9H,3-6,13H2,1-2H3,(H,18,19)
InChIKeyDBTPZKUKZUHLQL-UHFFFAOYSA-N
XLogP0.02
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid (CID 107498349) is 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)c1cn(CCN)cn1.
What is the InChIKey of 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is DBTPZKUKZUHLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-16(6-9(2)12(18)19)11(17)10-7-15(5-4-13)8-14-10/h7-9H,3-6,13H2,1-2H3,(H,18,19).
What are the key properties of 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid?
3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 107498349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).