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

C9H16N4O4SZn — CID 87277729

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

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc (PubChem CID 87277729) has the molecular formula C9H16N4O4SZn and a molecular weight of 341.71 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc
• PubChem CID: 87277729
• Molecular Formula: C9H16N4O4SZn
• Molecular Weight: 341.71 g/mol
• Exact Mass: 340.02
• IUPAC Name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc
• SMILES: N[C@@H](CS)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.[Zn]
• InChI: InChI=1S/C6H9N3O2.C3H7NO2S.Zn/c7-5(6(10)11)1-4-2-8-3-9-4;4-2(1-7)3(5)6;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2,7H,1,4H2,(H,5,6);/t5-;2-;/m00./s1
• InChIKey: SWDIYSZNENWWFE-GDOBSTBCSA-N
• XLogP: -1.31
• TPSA: 155.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.71
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc?

The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc (CID 87277729) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc.

What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc?

The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc is N[C@@H](CS)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.[Zn].

What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc?

The InChIKey is SWDIYSZNENWWFE-GDOBSTBCSA-N. The full InChI is InChI=1S/C6H9N3O2.C3H7NO2S.Zn/c7-5(6(10)11)1-4-2-8-3-9-4;4-2(1-7)3(5)6;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2,7H,1,4H2,(H,5,6);/t5-;2-;/m00./s1.

What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc?

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc has a molecular weight of 341.71 g/mol, XLogP of -1.31, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc is sourced from PubChem (CID 87277729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).