2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid

C20H24CrN6O6+3 — CID 135659308

IUPAC2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESC/C(=N\C(Cc1cnc[nH]1)C(=O)O)c1ccc(O)cc1O.NC(Cc1cnc[nH]1)C(=O)O.[Cr+3]
InChIInChI=1S/C14H15N3O4.C6H9N3O2.Cr/c1-8(11-3-2-10(18)5-13(11)19)17-12(14(20)21)4-9-6-15-7-16-9;7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5-7,12,18-19H,4H2,1H3,(H,15,16)(H,20,21);2-3,5H,1,7H2,(H,8,9)(H,10,11);/q;;+3/b17-8+;;
InChIKeyNKJXSJSJOYYTPD-JUEUMZLJSA-N
MW496.44 g/mol
LogP0.69
Rot. Bonds8

About 2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid

2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 135659308) has the molecular formula C20H24CrN6O6+3 and a molecular weight of 496.44 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID135659308
Molecular FormulaC20H24CrN6O6+3
Molecular Weight496.44 g/mol
Exact Mass496.11
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESC/C(=N\C(Cc1cnc[nH]1)C(=O)O)c1ccc(O)cc1O.NC(Cc1cnc[nH]1)C(=O)O.[Cr+3]
InChIInChI=1S/C14H15N3O4.C6H9N3O2.Cr/c1-8(11-3-2-10(18)5-13(11)19)17-12(14(20)21)4-9-6-15-7-16-9;7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5-7,12,18-19H,4H2,1H3,(H,15,16)(H,20,21);2-3,5H,1,7H2,(H,8,9)(H,10,11);/q;;+3/b17-8+;;
InChIKeyNKJXSJSJOYYTPD-JUEUMZLJSA-N
XLogP0.69
TPSA210.80 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 50.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 135659308) is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid is C/C(=N\C(Cc1cnc[nH]1)C(=O)O)c1ccc(O)cc1O.NC(Cc1cnc[nH]1)C(=O)O.[Cr+3].
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is NKJXSJSJOYYTPD-JUEUMZLJSA-N. The full InChI is InChI=1S/C14H15N3O4.C6H9N3O2.Cr/c1-8(11-3-2-10(18)5-13(11)19)17-12(14(20)21)4-9-6-15-7-16-9;7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5-7,12,18-19H,4H2,1H3,(H,15,16)(H,20,21);2-3,5H,1,7H2,(H,8,9)(H,10,11);/q;;+3/b17-8+;;.
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid?
2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 496.44 g/mol, XLogP of 0.69, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 135659308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).