2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C22H47N7O8 — CID 174047828

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 174047828) has the molecular formula C22H47N7O8 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
• PubChem CID: 174047828
• Molecular Formula: C22H47N7O8
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.35
• IUPAC Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C(N)C(=O)O.CCC(C)C(N)C(=O)O.NC(N)=NCCCC(N)C(=O)O.O=C(O)[C@@H]1CCCN1
• InChI: InChI=1S/C6H14N4O2.C6H13NO2.C5H9NO2.C5H11NO2/c7-4(5(11)12)2-1-3-10-6(8)9;1-3-4(2)5(7)6(8)9;7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);4-5H,3,7H2,1-2H3,(H,8,9);4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8)/t;;4-;/m..0./s1
• InChIKey: CTIGNWIISDDIHY-HGGJWANZSA-N
• XLogP: -1.23
• TPSA: 303.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 174047828) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid is CC(C)C(N)C(=O)O.CCC(C)C(N)C(=O)O.NC(N)=NCCCC(N)C(=O)O.O=C(O)[C@@H]1CCCN1.

What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The InChIKey is CTIGNWIISDDIHY-HGGJWANZSA-N. The full InChI is InChI=1S/C6H14N4O2.C6H13NO2.C5H9NO2.C5H11NO2/c7-4(5(11)12)2-1-3-10-6(8)9;1-3-4(2)5(7)6(8)9;7-5(8)4-2-1-3-6-4;1-3(2)4(6)5(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);4-5H,3,7H2,1-2H3,(H,8,9);4,6H,1-3H2,(H,7,8);3-4H,6H2,1-2H3,(H,7,8)/t;;4-;/m..0./s1.

What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 537.66 g/mol, XLogP of -1.23, 11 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174047828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).