3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid

C17H22N4O4 — CID 70063052

IUPAC3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid
SMILESC=CCC(CC(=O)O)NC(=O)CCC(=O)Nc1ccc(C=NN)cc1
InChIInChI=1S/C17H22N4O4/c1-2-3-14(10-17(24)25)21-16(23)9-8-15(22)20-13-6-4-12(5-7-13)11-19-18/h2,4-7,11,14H,1,3,8-10,18H2,(H,20,22)(H,21,23)(H,24,25)
InChIKeyADQBQXXHNVSIKL-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.23
Rot. Bonds10

About 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid

3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid (PubChem CID 70063052) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid.

Molecular Properties

Compound Name3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid
PubChem CID70063052
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid
SMILESC=CCC(CC(=O)O)NC(=O)CCC(=O)Nc1ccc(C=NN)cc1
InChIInChI=1S/C17H22N4O4/c1-2-3-14(10-17(24)25)21-16(23)9-8-15(22)20-13-6-4-12(5-7-13)11-19-18/h2,4-7,11,14H,1,3,8-10,18H2,(H,20,22)(H,21,23)(H,24,25)
InChIKeyADQBQXXHNVSIKL-UHFFFAOYSA-N
XLogP1.23
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid
CID 70061469
3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid
CID 67877292
N,N'-bis(4-methanehydrazonoylphenyl)heptanediamide
CID 68508823
N'-(2,4-dimethylpentan-3-yl)-N-(4-methanehydrazonoylphenyl)butanediamide
CID 142639904
3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid
CID 70210728
3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid
CID 173253547
3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid
CID 70074867
ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
CID 70061349
N'-(4-methanehydrazonoylphenyl)-N-propylbutanediamide
CID 142639898
N,N'-bis(4-ethenylphenyl)butanediamide
CID 12519604
[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate
CID 173251422
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]hex-5-enoic acid?
The IUPAC name of 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid (CID 70063052) is 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid.
What is the SMILES notation for 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid?
The canonical SMILES for 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid is C=CCC(CC(=O)O)NC(=O)CCC(=O)Nc1ccc(C=NN)cc1.
What is the InChIKey of 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid?
The InChIKey is ADQBQXXHNVSIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-2-3-14(10-17(24)25)21-16(23)9-8-15(22)20-13-6-4-12(5-7-13)11-19-18/h2,4-7,11,14H,1,3,8-10,18H2,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid?
3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid has a molecular weight of 346.39 g/mol, XLogP of 1.23, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid is sourced from PubChem (CID 70063052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).