(2-aminophenyl) 2,3-dihydroxypropanoate;N-(5,6-diamino-2-pyridinyl)-2-(methylamino)acetamide

C17H24N6O5 — CID 164908700

About (2-aminophenyl) 2,3-dihydroxypropanoate;N-(5,6-diamino-2-pyridinyl)-2-(methylamino)acetamide

(2-aminophenyl) 2,3-dihydroxypropanoate;N-(5,6-diamino-2-pyridinyl)-2-(methylamino)acetamide (PubChem CID 164908700) has the molecular formula C17H24N6O5 and a molecular weight of 392.42 g/mol. Its IUPAC name is (2-aminophenyl) 2,3-dihydroxypropanoate;N-(5,6-diamino-2-pyridinyl)-2-(methylamino)acetamide.

Molecular Properties

• Compound Name: (2-aminophenyl) 2,3-dihydroxypropanoate;N-(5,6-diamino-2-pyridinyl)-2-(methylamino)acetamide
• PubChem CID: 164908700
• Molecular Formula: C17H24N6O5
• Molecular Weight: 392.42 g/mol
• Exact Mass: 392.18
• IUPAC Name: (2-aminophenyl) 2,3-dihydroxypropanoate;N-(5,6-diamino-2-pyridinyl)-2-(methylamino)acetamide
• SMILES: CNCC(=O)Nc1ccc(N)c(N)n1.Nc1ccccc1OC(=O)C(O)CO
• InChI: InChI=1S/C9H11NO4.C8H13N5O/c10-6-3-1-2-4-8(6)14-9(13)7(12)5-11;1-11-4-7(14)12-6-3-2-5(9)8(10)13-6/h1-4,7,11-12H,5,10H2;2-3,11H,4,9H2,1H3,(H3,10,12,13,14)
• InChIKey: KTQQNQQBESTLFE-UHFFFAOYSA-N
• XLogP: -1.07
• TPSA: 198.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.42
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl) 2,3-dihydroxypropanoate;N-(5,6-diamino-2-pyridinyl)-2-(methylamino)acetamide?

The IUPAC name of (2-aminophenyl) 2,3-dihydroxypropanoate;N-(5,6-diamino-2-pyridinyl)-2-(methylamino)acetamide (CID 164908700) is (2-aminophenyl) 2,3-dihydroxypropanoate;N-(5,6-diamino-2-pyridinyl)-2-(methylamino)acetamide.

What is the SMILES notation for (2-aminophenyl) 2,3-dihydroxypropanoate;N-(5,6-diamino-2-pyridinyl)-2-(methylamino)acetamide?

The canonical SMILES for (2-aminophenyl) 2,3-dihydroxypropanoate;N-(5,6-diamino-2-pyridinyl)-2-(methylamino)acetamide is CNCC(=O)Nc1ccc(N)c(N)n1.Nc1ccccc1OC(=O)C(O)CO.

What is the InChIKey of (2-aminophenyl) 2,3-dihydroxypropanoate;N-(5,6-diamino-2-pyridinyl)-2-(methylamino)acetamide?

The InChIKey is KTQQNQQBESTLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4.C8H13N5O/c10-6-3-1-2-4-8(6)14-9(13)7(12)5-11;1-11-4-7(14)12-6-3-2-5(9)8(10)13-6/h1-4,7,11-12H,5,10H2;2-3,11H,4,9H2,1H3,(H3,10,12,13,14).

What are the key properties of (2-aminophenyl) 2,3-dihydroxypropanoate;N-(5,6-diamino-2-pyridinyl)-2-(methylamino)acetamide?

(2-aminophenyl) 2,3-dihydroxypropanoate;N-(5,6-diamino-2-pyridinyl)-2-(methylamino)acetamide has a molecular weight of 392.42 g/mol, XLogP of -1.07, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-aminophenyl) 2,3-dihydroxypropanoate;N-(5,6-diamino-2-pyridinyl)-2-(methylamino)acetamide is sourced from PubChem (CID 164908700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).