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

C17H22N4O6 — CID 173329425

IUPAC2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)hexanedioic acid
SMILESNN=Cc1ccc(C(N)(CCC(=O)O)C(N)(C(=O)O)C(=O)CCC=O)cc1
InChIInChI=1S/C17H22N4O6/c18-16(8-7-14(24)25,12-5-3-11(4-6-12)10-21-20)17(19,15(26)27)13(23)2-1-9-22/h3-6,9-10H,1-2,7-8,18-20H2,(H,24,25)(H,26,27)
InChIKeyZSNIVAIOZIZDJU-UHFFFAOYSA-N
MW378.39 g/mol
LogP-0.67
Rot. Bonds11

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

2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)hexanedioic acid (PubChem CID 173329425) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)hexanedioic acid.

Molecular Properties

Compound Name2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)hexanedioic acid
PubChem CID173329425
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Name2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)hexanedioic acid
SMILESNN=Cc1ccc(C(N)(CCC(=O)O)C(N)(C(=O)O)C(=O)CCC=O)cc1
InChIInChI=1S/C17H22N4O6/c18-16(8-7-14(24)25,12-5-3-11(4-6-12)10-21-20)17(19,15(26)27)13(23)2-1-9-22/h3-6,9-10H,1-2,7-8,18-20H2,(H,24,25)(H,26,27)
InChIKeyZSNIVAIOZIZDJU-UHFFFAOYSA-N
XLogP-0.67
TPSA199.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 5-0.67
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)hexanedioic acid?
The IUPAC name of 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)hexanedioic acid (CID 173329425) is 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)hexanedioic acid.
What is the SMILES notation for 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)hexanedioic acid?
The canonical SMILES for 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)hexanedioic acid is NN=Cc1ccc(C(N)(CCC(=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)hexanedioic acid?
The InChIKey is ZSNIVAIOZIZDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6/c18-16(8-7-14(24)25,12-5-3-11(4-6-12)10-21-20)17(19,15(26)27)13(23)2-1-9-22/h3-6,9-10H,1-2,7-8,18-20H2,(H,24,25)(H,26,27).
What are the key properties of 2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)hexanedioic acid?
2,3-diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)hexanedioic acid has a molecular weight of 378.39 g/mol, XLogP of -0.67, 11 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)hexanedioic acid is sourced from PubChem (CID 173329425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).