2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid

C16H20N4O6 — CID 173307086

IUPAC2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid
SMILESNN=Cc1ccc(C(N)(CC(=O)O)C(N)(C(=O)O)C(=O)CCC=O)cc1
InChIInChI=1S/C16H20N4O6/c17-15(8-13(23)24,11-5-3-10(4-6-11)9-20-19)16(18,14(25)26)12(22)2-1-7-21/h3-7,9H,1-2,8,17-19H2,(H,23,24)(H,25,26)
InChIKeyXOQYXSCTAYXEJE-UHFFFAOYSA-N
MW364.36 g/mol
LogP-1.06
Rot. Bonds10

About 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid

2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid (PubChem CID 173307086) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid.

Molecular Properties

Compound Name2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid
PubChem CID173307086
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Name2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid
SMILESNN=Cc1ccc(C(N)(CC(=O)O)C(N)(C(=O)O)C(=O)CCC=O)cc1
InChIInChI=1S/C16H20N4O6/c17-15(8-13(23)24,11-5-3-10(4-6-11)9-20-19)16(18,14(25)26)12(22)2-1-7-21/h3-7,9H,1-2,8,17-19H2,(H,23,24)(H,25,26)
InChIKeyXOQYXSCTAYXEJE-UHFFFAOYSA-N
XLogP-1.06
TPSA199.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid?
The IUPAC name of 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid (CID 173307086) is 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid.
What is the SMILES notation for 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid?
The canonical SMILES for 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid is NN=Cc1ccc(C(N)(CC(=O)O)C(N)(C(=O)O)C(=O)CCC=O)cc1.
What is the InChIKey of 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid?
The InChIKey is XOQYXSCTAYXEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6/c17-15(8-13(23)24,11-5-3-10(4-6-11)9-20-19)16(18,14(25)26)12(22)2-1-7-21/h3-7,9H,1-2,8,17-19H2,(H,23,24)(H,25,26).
What are the key properties of 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid?
2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid has a molecular weight of 364.36 g/mol, XLogP of -1.06, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid is sourced from PubChem (CID 173307086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).