2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid

C20H25Cl2N5O4 — CID 12853028

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid (PubChem CID 12853028) has the molecular formula C20H25Cl2N5O4 and a molecular weight of 470.36 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid
• PubChem CID: 12853028
• Molecular Formula: C20H25Cl2N5O4
• Molecular Weight: 470.36 g/mol
• Exact Mass: 469.13
• IUPAC Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid
• SMILES: NC(N)=NCCCC(N)C(=O)O.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H11Cl2NO2.C6H14N4O2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;7-4(5(11)12)2-1-3-10-6(8)9/h1-7,17H,8H2,(H,18,19);4H,1-3,7H2,(H,11,12)(H4,8,9,10)
• InChIKey: CIULGMNAOZQOLO-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 177.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.36
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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-[2-(2,6-dichloroanilino)phenyl]acetic acid?

The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid (CID 12853028) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid.

What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid?

The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid is NC(N)=NCCCC(N)C(=O)O.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.

What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid?

The InChIKey is CIULGMNAOZQOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO2.C6H14N4O2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;7-4(5(11)12)2-1-3-10-6(8)9/h1-7,17H,8H2,(H,18,19);4H,1-3,7H2,(H,11,12)(H4,8,9,10).

What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid?

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid has a molecular weight of 470.36 g/mol, XLogP of 2.82, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid is sourced from PubChem (CID 12853028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).