calcium;tris((3S)-3-amino-4-hydroxy-4-oxobutanoate);(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;hydron

C22H36CaN8O17 — CID 139593476

About calcium;tris((3S)-3-amino-4-hydroxy-4-oxobutanoate);(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;hydron

calcium;tris((3S)-3-amino-4-hydroxy-4-oxobutanoate);(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;hydron (PubChem CID 139593476) has the molecular formula C22H36CaN8O17 and a molecular weight of 724.65 g/mol. Its IUPAC name is calcium;tris((3S)-3-amino-4-hydroxy-4-oxobutanoate);(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;hydron.

Molecular Properties

• Compound Name: calcium;tris((3S)-3-amino-4-hydroxy-4-oxobutanoate);(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;hydron
• PubChem CID: 139593476
• Molecular Formula: C22H36CaN8O17
• Molecular Weight: 724.65 g/mol
• Exact Mass: 724.18
• IUPAC Name: calcium;tris((3S)-3-amino-4-hydroxy-4-oxobutanoate);(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;hydron
• SMILES: NC(=O)C[C@H](N)C(=O)O.N[C@@H](CC(=O)[O-])C(=O)O.N[C@@H](CC(=O)[O-])C(=O)O.N[C@@H](CC(=O)[O-])C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.[Ca+2].[H+]
• InChI: InChI=1S/C6H9N3O2.C4H8N2O3.3C4H7NO4.Ca/c7-5(6(10)11)1-4-2-8-3-9-4;4*5-2(4(8)9)1-3(6)7;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2H,1,5H2,(H2,6,7)(H,8,9);3*2H,1,5H2,(H,6,7)(H,8,9);/q;;;;;+2/p-2/t5-;4*2-;/m00000./s1
• InChIKey: UUPIYEWBKALWAS-ZFIXASFWSA-L
• XLogP: -10.02
• TPSA: 508.76 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.65
LogP ≤ 5	-10.02
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of calcium;tris((3S)-3-amino-4-hydroxy-4-oxobutanoate);(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;hydron?

The IUPAC name of calcium;tris((3S)-3-amino-4-hydroxy-4-oxobutanoate);(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;hydron (CID 139593476) is calcium;tris((3S)-3-amino-4-hydroxy-4-oxobutanoate);(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;hydron.

What is the SMILES notation for calcium;tris((3S)-3-amino-4-hydroxy-4-oxobutanoate);(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;hydron?

The canonical SMILES for calcium;tris((3S)-3-amino-4-hydroxy-4-oxobutanoate);(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;hydron is NC(=O)C[C@H](N)C(=O)O.N[C@@H](CC(=O)[O-])C(=O)O.N[C@@H](CC(=O)[O-])C(=O)O.N[C@@H](CC(=O)[O-])C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.[Ca+2].[H+].

What is the InChIKey of calcium;tris((3S)-3-amino-4-hydroxy-4-oxobutanoate);(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;hydron?

The InChIKey is UUPIYEWBKALWAS-ZFIXASFWSA-L. The full InChI is InChI=1S/C6H9N3O2.C4H8N2O3.3C4H7NO4.Ca/c7-5(6(10)11)1-4-2-8-3-9-4;4*5-2(4(8)9)1-3(6)7;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2H,1,5H2,(H2,6,7)(H,8,9);3*2H,1,5H2,(H,6,7)(H,8,9);/q;;;;;+2/p-2/t5-;4*2-;/m00000./s1.

What are the key properties of calcium;tris((3S)-3-amino-4-hydroxy-4-oxobutanoate);(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;hydron?

calcium;tris((3S)-3-amino-4-hydroxy-4-oxobutanoate);(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;hydron has a molecular weight of 724.65 g/mol, XLogP of -10.02, 15 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;tris((3S)-3-amino-4-hydroxy-4-oxobutanoate);(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;hydron is sourced from PubChem (CID 139593476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).