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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Related Compounds

2,3-Diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid
CID 173329479
2,3-Diamino-2-(4-fluorophenyl)-3-[hydroxy-(4-methanehydrazonoylphenyl)methyl]-4,7-dioxoheptanoic acid
CID 173330220
2,4-Diamino-2-[1-(4-carbamimidoylphenyl)-2-hydroxyethyl]-3,6-dioxohexanoic acid
CID 88383720
2-Amino-2-(2-amino-4-oxobutanoyl)-3-(4-carbamimidoylphenyl)butanedioic acid
CID 88383778
2-Amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid;hydrochloride
CID 142639908
2-Amino-2-(4-methanehydrazonoylphenyl)-4-oxobutanoic acid
CID 142639909
2-Amino-2-[1-amino-1-(4-methanehydrazonoylphenyl)ethyl]-3,6-dioxohexanoic acid
CID 173307070
2-Amino-2-(2-amino-4-oxobutanoyl)-3-(4-methanehydrazonoylphenyl)pentanedioic acid
CID 173307084
2,3-Diamino-3-(4-methanehydrazonoylphenyl)-2-(4-oxobutanoyl)pentanedioic acid
CID 173307086
2-Amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylbutanoic acid
CID 173314967
2-Amino-2-[(4-methanehydrazonoylphenyl)-piperidin-1-ylmethyl]-3,4-dioxobutanoic acid
CID 173315071
2-Amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid
CID 173315302

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).