(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid

C18H41N7O6 — CID 21299844

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid (PubChem CID 21299844) has the molecular formula C18H41N7O6 and a molecular weight of 451.57 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid
• PubChem CID: 21299844
• Molecular Formula: C18H41N7O6
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.31
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C6H14N4O2.C6H14N2O2.C6H13NO2/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3-5(8)6(9)10;1-3-4(2)5(7)6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);5H,1-4,7-8H2,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9)/t4-;5-;4-,5-/m000/s1
• InChIKey: WANYEUHNHBFPEH-QUMVCGSASA-N
• XLogP: -1.58
• TPSA: 280.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	-1.58
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 (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid (CID 21299844) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid is CC[C@H](C)[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid?

The InChIKey is WANYEUHNHBFPEH-QUMVCGSASA-N. The full InChI is InChI=1S/C6H14N4O2.C6H14N2O2.C6H13NO2/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3-5(8)6(9)10;1-3-4(2)5(7)6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);5H,1-4,7-8H2,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9)/t4-;5-;4-,5-/m000/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid?

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid has a molecular weight of 451.57 g/mol, XLogP of -1.58, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 21299844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).