2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid

C18H24N4O4 — CID 70087554

IUPAC2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CC1CCCN(c2ccc(C=NN)cc2)C1=O)C(=O)O
InChIInChI=1S/C18H24N4O4/c1-2-15(18(25)26)21-16(23)10-13-4-3-9-22(17(13)24)14-7-5-12(6-8-14)11-20-19/h5-8,11,13,15H,2-4,9-10,19H2,1H3,(H,21,23)(H,25,26)
InChIKeyZNXSMTSFMOPRBQ-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.09
Rot. Bonds7

About 2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid

2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid (PubChem CID 70087554) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid
PubChem CID70087554
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CC1CCCN(c2ccc(C=NN)cc2)C1=O)C(=O)O
InChIInChI=1S/C18H24N4O4/c1-2-15(18(25)26)21-16(23)10-13-4-3-9-22(17(13)24)14-7-5-12(6-8-14)11-20-19/h5-8,11,13,15H,2-4,9-10,19H2,1H3,(H,21,23)(H,25,26)
InChIKeyZNXSMTSFMOPRBQ-UHFFFAOYSA-N
XLogP1.09
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid (CID 70087554) is 2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid is CCC(NC(=O)CC1CCCN(c2ccc(C=NN)cc2)C1=O)C(=O)O.
What is the InChIKey of 2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid?
The InChIKey is ZNXSMTSFMOPRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-2-15(18(25)26)21-16(23)10-13-4-3-9-22(17(13)24)14-7-5-12(6-8-14)11-20-19/h5-8,11,13,15H,2-4,9-10,19H2,1H3,(H,21,23)(H,25,26).
What are the key properties of 2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid?
2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid has a molecular weight of 360.41 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(4-methanehydrazonoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 70087554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).