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

C15H20N4O4 — CID 173307070

IUPAC2-amino-2-[1-amino-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid
SMILESCC(N)(c1ccc(C=NN)cc1)C(N)(C(=O)O)C(=O)CCC=O
InChIInChI=1S/C15H20N4O4/c1-14(16,11-6-4-10(5-7-11)9-19-18)15(17,13(22)23)12(21)3-2-8-20/h4-9H,2-3,16-18H2,1H3,(H,22,23)
InChIKeyDSEACMZDRJZYSE-UHFFFAOYSA-N
MW320.35 g/mol
LogP-0.52
Rot. Bonds8

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

2-amino-2-[1-amino-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid (PubChem CID 173307070) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-amino-2-[1-amino-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid.

Molecular Properties

Compound Name2-amino-2-[1-amino-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid
PubChem CID173307070
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name2-amino-2-[1-amino-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid
SMILESCC(N)(c1ccc(C=NN)cc1)C(N)(C(=O)O)C(=O)CCC=O
InChIInChI=1S/C15H20N4O4/c1-14(16,11-6-4-10(5-7-11)9-19-18)15(17,13(22)23)12(21)3-2-8-20/h4-9H,2-3,16-18H2,1H3,(H,22,23)
InChIKeyDSEACMZDRJZYSE-UHFFFAOYSA-N
XLogP-0.52
TPSA161.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid?
The IUPAC name of 2-amino-2-[1-amino-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid (CID 173307070) is 2-amino-2-[1-amino-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid.
What is the SMILES notation for 2-amino-2-[1-amino-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid?
The canonical SMILES for 2-amino-2-[1-amino-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid is CC(N)(c1ccc(C=NN)cc1)C(N)(C(=O)O)C(=O)CCC=O.
What is the InChIKey of 2-amino-2-[1-amino-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid?
The InChIKey is DSEACMZDRJZYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-14(16,11-6-4-10(5-7-11)9-19-18)15(17,13(22)23)12(21)3-2-8-20/h4-9H,2-3,16-18H2,1H3,(H,22,23).
What are the key properties of 2-amino-2-[1-amino-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid?
2-amino-2-[1-amino-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid has a molecular weight of 320.35 g/mol, XLogP of -0.52, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[1-amino-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid is sourced from PubChem (CID 173307070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).