2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid

C15H20N4O5 — CID 173329385

IUPAC2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid
SMILESNN=Cc1ccc(C(N)(CO)C(N)(C(=O)O)C(=O)CCC=O)cc1
InChIInChI=1S/C15H20N4O5/c16-14(9-21,11-5-3-10(4-6-11)8-19-18)15(17,13(23)24)12(22)2-1-7-20/h3-8,21H,1-2,9,16-18H2,(H,23,24)
InChIKeyPXPZQLJBJKZQPX-UHFFFAOYSA-N
MW336.35 g/mol
LogP-1.54
Rot. Bonds9

About 2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid

2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid (PubChem CID 173329385) has the molecular formula C15H20N4O5 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid.

Molecular Properties

Compound Name2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid
PubChem CID173329385
Molecular FormulaC15H20N4O5
Molecular Weight336.35 g/mol
Exact Mass336.14
IUPAC Name2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid
SMILESNN=Cc1ccc(C(N)(CO)C(N)(C(=O)O)C(=O)CCC=O)cc1
InChIInChI=1S/C15H20N4O5/c16-14(9-21,11-5-3-10(4-6-11)8-19-18)15(17,13(23)24)12(22)2-1-7-20/h3-8,21H,1-2,9,16-18H2,(H,23,24)
InChIKeyPXPZQLJBJKZQPX-UHFFFAOYSA-N
XLogP-1.54
TPSA182.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 5-1.54
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-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid?
The IUPAC name of 2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid (CID 173329385) is 2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid.
What is the SMILES notation for 2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid?
The canonical SMILES for 2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid is NN=Cc1ccc(C(N)(CO)C(N)(C(=O)O)C(=O)CCC=O)cc1.
What is the InChIKey of 2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid?
The InChIKey is PXPZQLJBJKZQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O5/c16-14(9-21,11-5-3-10(4-6-11)8-19-18)15(17,13(23)24)12(22)2-1-7-20/h3-8,21H,1-2,9,16-18H2,(H,23,24).
What are the key properties of 2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid?
2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid has a molecular weight of 336.35 g/mol, XLogP of -1.54, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[1-amino-2-hydroxy-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid is sourced from PubChem (CID 173329385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).