3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid

C14H16N4O6 — CID 173253547

IUPAC3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid
SMILESNN=Cc1ccc(NC(=O)CCC(=O)NOC(=O)CC(=O)O)cc1
InChIInChI=1S/C14H16N4O6/c15-16-8-9-1-3-10(4-2-9)17-11(19)5-6-12(20)18-24-14(23)7-13(21)22/h1-4,8H,5-7,15H2,(H,17,19)(H,18,20)(H,21,22)
InChIKeyREKPHDWPPLKGCC-UHFFFAOYSA-N
MW336.30 g/mol
LogP-0.25
Rot. Bonds7

About 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid

3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid (PubChem CID 173253547) has the molecular formula C14H16N4O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid
PubChem CID173253547
Molecular FormulaC14H16N4O6
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Name3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid
SMILESNN=Cc1ccc(NC(=O)CCC(=O)NOC(=O)CC(=O)O)cc1
InChIInChI=1S/C14H16N4O6/c15-16-8-9-1-3-10(4-2-9)17-11(19)5-6-12(20)18-24-14(23)7-13(21)22/h1-4,8H,5-7,15H2,(H,17,19)(H,18,20)(H,21,22)
InChIKeyREKPHDWPPLKGCC-UHFFFAOYSA-N
XLogP-0.25
TPSA160.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid with MolForge

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Related Compounds

N,N'-bis(4-methanehydrazonoylphenyl)heptanediamide
CID 68508823
N'-(4-methanehydrazonoylphenyl)-N-propylbutanediamide
CID 142639898
(3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid
CID 70061469
N'-(2,4-dimethylpentan-3-yl)-N-(4-methanehydrazonoylphenyl)butanediamide
CID 142639904
[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate
CID 173251422
3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid
CID 70063052
3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid
CID 67877292
3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid
CID 70210728
bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate
CID 66574923
ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
CID 70061349
ethyl 3-[3-[(4-methanehydrazonoylphenyl)carbamothioylamino]propanoylamino]propanoate
CID 86747885
4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid
CID 135609066

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid?
The IUPAC name of 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid (CID 173253547) is 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid?
The canonical SMILES for 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid is NN=Cc1ccc(NC(=O)CCC(=O)NOC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid?
The InChIKey is REKPHDWPPLKGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O6/c15-16-8-9-1-3-10(4-2-9)17-11(19)5-6-12(20)18-24-14(23)7-13(21)22/h1-4,8H,5-7,15H2,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid?
3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid has a molecular weight of 336.30 g/mol, XLogP of -0.25, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid is sourced from PubChem (CID 173253547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).