2-amino-5-(diaminomethylideneamino)pentanoic acid;5,7-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

C21H22N4O8 — CID 69302145

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;5,7-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;5,7-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 69302145) has the molecular formula C21H22N4O8 and a molecular weight of 458.43 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;5,7-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;5,7-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
• PubChem CID: 69302145
• Molecular Formula: C21H22N4O8
• Molecular Weight: 458.43 g/mol
• Exact Mass: 458.14
• IUPAC Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;5,7-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
• SMILES: NC(N)=NCCCC(N)C(=O)O.O=C(O)c1ccc2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
• InChI: InChI=1S/C15H8O6.C6H14N4O2/c16-7-4-10-12(11(17)5-7)14(19)8-2-1-6(15(20)21)3-9(8)13(10)18;7-4(5(11)12)2-1-3-10-6(8)9/h1-5,16-17H,(H,20,21);4H,1-3,7H2,(H,11,12)(H4,8,9,10)
• InChIKey: BOBQBXWKOYIDND-UHFFFAOYSA-N
• XLogP: 0.02
• TPSA: 239.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.43
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;5,7-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?

The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;5,7-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid (CID 69302145) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;5,7-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid.

What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;5,7-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?

The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;5,7-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid is NC(N)=NCCCC(N)C(=O)O.O=C(O)c1ccc2c(c1)C(=O)c1cc(O)cc(O)c1C2=O.

What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;5,7-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?

The InChIKey is BOBQBXWKOYIDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8O6.C6H14N4O2/c16-7-4-10-12(11(17)5-7)14(19)8-2-1-6(15(20)21)3-9(8)13(10)18;7-4(5(11)12)2-1-3-10-6(8)9/h1-5,16-17H,(H,20,21);4H,1-3,7H2,(H,11,12)(H4,8,9,10).

What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;5,7-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?

2-amino-5-(diaminomethylideneamino)pentanoic acid;5,7-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 458.43 g/mol, XLogP of 0.02, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;5,7-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 69302145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).