2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid

C22H35N7O8 — CID 175567301

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid (PubChem CID 175567301) has the molecular formula C22H35N7O8 and a molecular weight of 525.56 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid.

Molecular Properties

• Compound Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
• PubChem CID: 175567301
• Molecular Formula: C22H35N7O8
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.25
• IUPAC Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
• SMILES: NC(CCC(=O)O)C(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O.NC(N)=NCCCC(N)C(=O)O
• InChI: InChI=1S/C11H12N2O2.C6H14N4O2.C5H9NO4/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)
• InChIKey: CYKXNJYHGNKZFN-UHFFFAOYSA-N
• XLogP: -1.16
• TPSA: 307.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	10
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 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid?

The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid (CID 175567301) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid.

What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid?

The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid is NC(CCC(=O)O)C(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O.NC(N)=NCCCC(N)C(=O)O.

What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid?

The InChIKey is CYKXNJYHGNKZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C6H14N4O2.C5H9NO4/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10).

What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid?

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid has a molecular weight of 525.56 g/mol, XLogP of -1.16, 12 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid is sourced from PubChem (CID 175567301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).