(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid

C20H47N9O8 — CID 173329365

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid (PubChem CID 173329365) has the molecular formula C20H47N9O8 and a molecular weight of 541.65 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid
• PubChem CID: 173329365
• Molecular Formula: C20H47N9O8
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.35
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid
• SMILES: C[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.NCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C6H14N4O2.C6H14N2O2.C5H12N2O2.C3H7NO2/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3-5(8)6(9)10;6-3-1-2-4(7)5(8)9;1-2(4)3(5)6/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);5H,1-4,7-8H2,(H,9,10);4H,1-3,6-7H2,(H,8,9);2H,4H2,1H3,(H,5,6)/t4-;5-;4-;2-/m0000/s1
• InChIKey: RYTNWBUKHSMRFI-KRXBNBMYSA-N
• XLogP: -3.47
• TPSA: 369.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

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 (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid (CID 173329365) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid is C[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.NCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid?

The InChIKey is RYTNWBUKHSMRFI-KRXBNBMYSA-N. The full InChI is InChI=1S/C6H14N4O2.C6H14N2O2.C5H12N2O2.C3H7NO2/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3-5(8)6(9)10;6-3-1-2-4(7)5(8)9;1-2(4)3(5)6/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);5H,1-4,7-8H2,(H,9,10);4H,1-3,6-7H2,(H,8,9);2H,4H2,1H3,(H,5,6)/t4-;5-;4-;2-/m0000/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid?

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid has a molecular weight of 541.65 g/mol, XLogP of -3.47, 15 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid is sourced from PubChem (CID 173329365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).