2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid

C26H49N7O9 — CID 174891048

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid (PubChem CID 174891048) has the molecular formula C26H49N7O9 and a molecular weight of 603.72 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid
• PubChem CID: 174891048
• Molecular Formula: C26H49N7O9
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.36
• IUPAC Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid
• SMILES: CC(C)C(N)C(=O)O.CC(C)CC(N)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O
• InChI: InChI=1S/C9H11NO3.C6H14N4O2.C6H13NO2.C5H11NO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;7-4(5(11)12)2-1-3-10-6(8)9;1-4(2)3-5(7)6(8)9;1-3(2)4(6)5(7)8/h1-4,8,11H,5,10H2,(H,12,13);4H,1-3,7H2,(H,11,12)(H4,8,9,10);4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8)
• InChIKey: NQKLVQSGCWQVDD-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 337.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid?

The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid (CID 174891048) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid.

What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid?

The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid is CC(C)C(N)C(=O)O.CC(C)CC(N)C(=O)O.NC(Cc1ccc(O)cc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O.

What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid?

The InChIKey is NQKLVQSGCWQVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C6H14N4O2.C6H13NO2.C5H11NO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;7-4(5(11)12)2-1-3-10-6(8)9;1-4(2)3-5(7)6(8)9;1-3(2)4(6)5(7)8/h1-4,8,11H,5,10H2,(H,12,13);4H,1-3,7H2,(H,11,12)(H4,8,9,10);4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8).

What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid?

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid has a molecular weight of 603.72 g/mol, XLogP of -0.70, 13 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid is sourced from PubChem (CID 174891048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).