(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate

C6H13N3O4Zn — CID 67532812

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)O.O.O.[Zn]
InChIInChI=1S/C6H9N3O2.2H2O.Zn/c7-5(6(10)11)1-4-2-8-3-9-4;;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2*1H2;/t5-;;;/m0.../s1
InChIKeyDYZNHSBHUMJGLA-BHRFRFAJSA-N
MW256.58 g/mol
LogP-2.29
Rot. Bonds3

About (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate (PubChem CID 67532812) has the molecular formula C6H13N3O4Zn and a molecular weight of 256.58 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
PubChem CID67532812
Molecular FormulaC6H13N3O4Zn
Molecular Weight256.58 g/mol
Exact Mass255.02
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)O.O.O.[Zn]
InChIInChI=1S/C6H9N3O2.2H2O.Zn/c7-5(6(10)11)1-4-2-8-3-9-4;;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2*1H2;/t5-;;;/m0.../s1
InChIKeyDYZNHSBHUMJGLA-BHRFRFAJSA-N
XLogP-2.29
TPSA155.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.58
LogP ≤ 5-2.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
CID 517335
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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate (CID 67532812) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate is N[C@@H](Cc1cnc[nH]1)C(=O)O.O.O.[Zn].
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate?
The InChIKey is DYZNHSBHUMJGLA-BHRFRFAJSA-N. The full InChI is InChI=1S/C6H9N3O2.2H2O.Zn/c7-5(6(10)11)1-4-2-8-3-9-4;;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2*1H2;/t5-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate?
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate has a molecular weight of 256.58 g/mol, XLogP of -2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate is sourced from PubChem (CID 67532812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).