2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid

C26H49N9O15 — CID 174052853

About 2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid

2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid (PubChem CID 174052853) has the molecular formula C26H49N9O15 and a molecular weight of 727.73 g/mol. Its IUPAC name is 2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid
• PubChem CID: 174052853
• Molecular Formula: C26H49N9O15
• Molecular Weight: 727.73 g/mol
• Exact Mass: 727.33
• IUPAC Name: 2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid
• SMILES: NC(=O)CCC(N)C(=O)O.NC(CC(=O)O)C(=O)O.NC(CCC(=O)O)C(=O)O.NC(Cc1cnc[nH]1)C(=O)O.NCCCCC(N)C(=O)O
• InChI: InChI=1S/C6H9N3O2.C6H14N2O2.C5H10N2O3.C5H9NO4.C4H7NO4/c7-5(6(10)11)1-4-2-8-3-9-4;7-4-2-1-3-5(8)6(9)10;2*6-3(5(9)10)1-2-4(7)8;5-2(4(8)9)1-3(6)7/h2-3,5H,1,7H2,(H,8,9)(H,10,11);5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H2,7,8)(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);2H,1,5H2,(H,6,7)(H,8,9)
• InChIKey: OIXQRLFCUVNWHC-UHFFFAOYSA-N
• XLogP: -4.31
• TPSA: 488.99 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.73
LogP ≤ 5	-4.31
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid?

The IUPAC name of 2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid (CID 174052853) is 2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid.

What is the SMILES notation for 2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid?

The canonical SMILES for 2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid is NC(=O)CCC(N)C(=O)O.NC(CC(=O)O)C(=O)O.NC(CCC(=O)O)C(=O)O.NC(Cc1cnc[nH]1)C(=O)O.NCCCCC(N)C(=O)O.

What is the InChIKey of 2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid?

The InChIKey is OIXQRLFCUVNWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.C6H14N2O2.C5H10N2O3.C5H9NO4.C4H7NO4/c7-5(6(10)11)1-4-2-8-3-9-4;7-4-2-1-3-5(8)6(9)10;2*6-3(5(9)10)1-2-4(7)8;5-2(4(8)9)1-3(6)7/h2-3,5H,1,7H2,(H,8,9)(H,10,11);5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H2,7,8)(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);2H,1,5H2,(H,6,7)(H,8,9).

What are the key properties of 2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid?

2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid has a molecular weight of 727.73 g/mol, XLogP of -4.31, 19 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid is sourced from PubChem (CID 174052853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).