(2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid

C12H15N3O3 — CID 104894210

IUPAC(2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC=CC=CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H15N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h2-5,7-8,10H,6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyUUIZPOONDKPLRE-SNVBAGLBSA-N
MW249.27 g/mol
LogP0.65
Rot. Bonds6

About (2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104894210) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104894210
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC=CC=CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H15N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h2-5,7-8,10H,6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyUUIZPOONDKPLRE-SNVBAGLBSA-N
XLogP0.65
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 104894210) is (2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid is CC=CC=CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is UUIZPOONDKPLRE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h2-5,7-8,10H,6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104894210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).