2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

C12H19N3O3 — CID 43184423

IUPAC2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(CC)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-8(4-2)11(16)15-10(12(17)18)5-9-6-13-7-14-9/h6-8,10H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyZFRNANZWNBZQMG-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.96
Rot. Bonds7

About 2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 43184423) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID43184423
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(CC)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-8(4-2)11(16)15-10(12(17)18)5-9-6-13-7-14-9/h6-8,10H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyZFRNANZWNBZQMG-UHFFFAOYSA-N
XLogP0.96
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869358
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18221760
2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]butanoic acid
CID 4060209
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18235924
(2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid
CID 88923241
2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864217
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18495992
(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894253
(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 24946033

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 43184423) is 2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid is CCC(CC)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is ZFRNANZWNBZQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-8(4-2)11(16)15-10(12(17)18)5-9-6-13-7-14-9/h6-8,10H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 43184423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).