2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid

C20H37N7O6 — CID 174368733

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid (PubChem CID 174368733) has the molecular formula C20H37N7O6 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid
• PubChem CID: 174368733
• Molecular Formula: C20H37N7O6
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.28
• IUPAC Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid
• SMILES: NC(Cc1ccccc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NCCCC(N)C(=O)O
• InChI: InChI=1S/C9H11NO2.C6H14N4O2.C5H12N2O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-4(5(11)12)2-1-3-10-6(8)9;6-3-1-2-4(7)5(8)9/h1-5,8H,6,10H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10);4H,1-3,6-7H2,(H,8,9)
• InChIKey: YBEZTEBSOORAEQ-UHFFFAOYSA-N
• XLogP: -1.77
• TPSA: 280.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid?

The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid (CID 174368733) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid.

What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid?

The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid is NC(Cc1ccccc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NCCCC(N)C(=O)O.

What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid?

The InChIKey is YBEZTEBSOORAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C6H14N4O2.C5H12N2O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-4(5(11)12)2-1-3-10-6(8)9;6-3-1-2-4(7)5(8)9/h1-5,8H,6,10H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10);4H,1-3,6-7H2,(H,8,9).

What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid?

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid has a molecular weight of 471.56 g/mol, XLogP of -1.77, 12 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid is sourced from PubChem (CID 174368733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).