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

C18H26N4O5 — CID 67877292

IUPAC3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid
SMILESCOC(C)CC(CC(=O)O)NC(=O)CCC(=O)Nc1ccc(C=NN)cc1
InChIInChI=1S/C18H26N4O5/c1-12(27-2)9-15(10-18(25)26)22-17(24)8-7-16(23)21-14-5-3-13(4-6-14)11-20-19/h3-6,11-12,15H,7-10,19H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyWKDQFUMNGJGXKV-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.08
Rot. Bonds11

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

3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid (PubChem CID 67877292) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid.

Molecular Properties

Compound Name3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid
PubChem CID67877292
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid
SMILESCOC(C)CC(CC(=O)O)NC(=O)CCC(=O)Nc1ccc(C=NN)cc1
InChIInChI=1S/C18H26N4O5/c1-12(27-2)9-15(10-18(25)26)22-17(24)8-7-16(23)21-14-5-3-13(4-6-14)11-20-19/h3-6,11-12,15H,7-10,19H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyWKDQFUMNGJGXKV-UHFFFAOYSA-N
XLogP1.08
TPSA143.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]-5-methoxyhexanoic acid with MolForge

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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]hex-5-enoic acid
CID 70063052
N'-(2,4-dimethylpentan-3-yl)-N-(4-methanehydrazonoylphenyl)butanediamide
CID 142639904
ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
CID 70061349
3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid
CID 173253547
N,N'-bis(4-methanehydrazonoylphenyl)heptanediamide
CID 68508823
3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid
CID 70210728
N'-(4-methanehydrazonoylphenyl)-N-propylbutanediamide
CID 142639898
[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate
CID 173251422
(3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
CID 142666742
methyl (2S)-2-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]-4-methylpentanoate
CID 90879083
3-[4-(3-methoxypropanoylamino)phenyl]butanoic acid
CID 113419998

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid?
The IUPAC name of 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid (CID 67877292) is 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid.
What is the SMILES notation for 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid?
The canonical SMILES for 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid is COC(C)CC(CC(=O)O)NC(=O)CCC(=O)Nc1ccc(C=NN)cc1.
What is the InChIKey of 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid?
The InChIKey is WKDQFUMNGJGXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-12(27-2)9-15(10-18(25)26)22-17(24)8-7-16(23)21-14-5-3-13(4-6-14)11-20-19/h3-6,11-12,15H,7-10,19H2,1-2H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid?
3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid has a molecular weight of 378.43 g/mol, XLogP of 1.08, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid is sourced from PubChem (CID 67877292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).