2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid

C13H22N4O3 — CID 107499474

IUPAC2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1cn(CCN)cn1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-3-13(4-2,12(19)20)8-15-11(18)10-7-17(6-5-14)9-16-10/h7,9H,3-6,8,14H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyNZMMVHBHFHSYKQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.46
Rot. Bonds8

About 2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid

2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid (PubChem CID 107499474) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid
PubChem CID107499474
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1cn(CCN)cn1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-3-13(4-2,12(19)20)8-15-11(18)10-7-17(6-5-14)9-16-10/h7,9H,3-6,8,14H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyNZMMVHBHFHSYKQ-UHFFFAOYSA-N
XLogP0.46
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid (CID 107499474) is 2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)c1cn(CCN)cn1)C(=O)O.
What is the InChIKey of 2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid?
The InChIKey is NZMMVHBHFHSYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-13(4-2,12(19)20)8-15-11(18)10-7-17(6-5-14)9-16-10/h7,9H,3-6,8,14H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid?
2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 107499474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).