(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C20H34N6O6 — CID 20707860

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 20707860) has the molecular formula C20H34N6O6 and a molecular weight of 454.53 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
• PubChem CID: 20707860
• Molecular Formula: C20H34N6O6
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.25
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
• SMILES: NC(N)=NCCC[C@H](N)C(=O)O.N[C@H](Cc1ccccc1)C(=O)O.O=C(O)[C@@H]1CCCN1
• InChI: InChI=1S/C9H11NO2.C6H14N4O2.C5H9NO2/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;7-5(8)4-2-1-3-6-4/h1-5,8H,6,10H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10);4,6H,1-3H2,(H,7,8)/t8-;2*4-/m100/s1
• InChIKey: CRRVWYVHDQNJGU-WNYONQOASA-N
• XLogP: -1.08
• TPSA: 240.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 20707860) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid is NC(N)=NCCC[C@H](N)C(=O)O.N[C@H](Cc1ccccc1)C(=O)O.O=C(O)[C@@H]1CCCN1.

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

The InChIKey is CRRVWYVHDQNJGU-WNYONQOASA-N. The full InChI is InChI=1S/C9H11NO2.C6H14N4O2.C5H9NO2/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;7-5(8)4-2-1-3-6-4/h1-5,8H,6,10H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10);4,6H,1-3H2,(H,7,8)/t8-;2*4-/m100/s1.

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

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of -1.08, 9 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 20707860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).