(2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid

C12H19N3O3 — CID 126445443

IUPAC(2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid
SMILESCCc1nccn1CCC(=O)N[C@H](CC)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-9(12(17)18)14-11(16)5-7-15-8-6-13-10(15)4-2/h6,8-9H,3-5,7H2,1-2H3,(H,14,16)(H,17,18)/t9-/m1/s1
InChIKeyHGGVTOGPCGIRFE-SECBINFHSA-N
MW253.30 g/mol
LogP0.81
Rot. Bonds7

About (2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid

(2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid (PubChem CID 126445443) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid
PubChem CID126445443
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid
SMILESCCc1nccn1CCC(=O)N[C@H](CC)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-9(12(17)18)14-11(16)5-7-15-8-6-13-10(15)4-2/h6,8-9H,3-5,7H2,1-2H3,(H,14,16)(H,17,18)/t9-/m1/s1
InChIKeyHGGVTOGPCGIRFE-SECBINFHSA-N
XLogP0.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-ethylimidazol-1-yl)propanoic acid
CID 579344
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide
CID 99974495
N-[1-(1-adamantyl)propan-2-yl]-3-(2-ethylimidazol-1-yl)propanamide
CID 118766473
N-[(2R)-1-(1-adamantyl)propan-2-yl]-3-(2-ethylimidazol-1-yl)propanamide
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N-[(2S)-1-(1-adamantyl)propan-2-yl]-3-(2-ethylimidazol-1-yl)propanamide
CID 125161090
N-[(5-amino-1,3,4-thiadiazol-2-yl)-phenylmethyl]-3-(2-ethylimidazol-1-yl)propanamide
CID 91770993
3-(2-ethylimidazol-1-yl)-1-phenylpropan-1-one
CID 116691859
3-[2-(aminomethyl)imidazol-1-yl]-N-ethylpropanamide
CID 62325743
3-(2-ethylimidazol-1-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
CID 131900320
N-(2-acetamido-5-methylphenyl)-3-(2-ethylimidazol-1-yl)propanamide
CID 131931278
2-ethyl-1-[6-(2-ethylimidazol-1-yl)hexyl]imidazole
CID 132598751
N-(3-amino-4-fluorophenyl)-3-(2-ethylimidazol-1-yl)propanamide
CID 61402367

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of (2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid (CID 126445443) is (2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid is CCc1nccn1CCC(=O)N[C@H](CC)C(=O)O.
What is the InChIKey of (2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is HGGVTOGPCGIRFE-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-9(12(17)18)14-11(16)5-7-15-8-6-13-10(15)4-2/h6,8-9H,3-5,7H2,1-2H3,(H,14,16)(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid?
(2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 126445443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).