2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid

C10H14N4O2 — CID 10398629

IUPAC2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid
SMILESNC(N)=Nc1ccccc1CC(N)C(=O)O
InChIInChI=1S/C10H14N4O2/c11-7(9(15)16)5-6-3-1-2-4-8(6)14-10(12)13/h1-4,7H,5,11H2,(H,15,16)(H4,12,13,14)
InChIKeyMGMQUNKBBTVXOL-UHFFFAOYSA-N
MW222.25 g/mol
LogP-0.45
Rot. Bonds4

About 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid

2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid (PubChem CID 10398629) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid
PubChem CID10398629
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid
SMILESNC(N)=Nc1ccccc1CC(N)C(=O)O
InChIInChI=1S/C10H14N4O2/c11-7(9(15)16)5-6-3-1-2-4-8(6)14-10(12)13/h1-4,7H,5,11H2,(H,15,16)(H4,12,13,14)
InChIKeyMGMQUNKBBTVXOL-UHFFFAOYSA-N
XLogP-0.45
TPSA127.72 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid (CID 10398629) is 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid is NC(N)=Nc1ccccc1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid?
The InChIKey is MGMQUNKBBTVXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c11-7(9(15)16)5-6-3-1-2-4-8(6)14-10(12)13/h1-4,7H,5,11H2,(H,15,16)(H4,12,13,14).
What are the key properties of 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid?
2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid has a molecular weight of 222.25 g/mol, XLogP of -0.45, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(diaminomethylideneamino)phenyl]propanoic acid is sourced from PubChem (CID 10398629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).