3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid

C18H25N3O4 — CID 139915599

IUPAC3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid
SMILESO=C(O)CC(=O)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C18H25N3O4/c22-16(13-18(23)24)19-7-2-5-11-25-17-12-15(6-8-20-17)14-21-9-3-1-4-10-21/h2,5-6,8,12H,1,3-4,7,9-11,13-14H2,(H,19,22)(H,23,24)/b5-2-
InChIKeyILQIIXSTWDIGRP-DJWKRKHSSA-N
MW347.42 g/mol
LogP1.59
Rot. Bonds9

About 3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid

3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid (PubChem CID 139915599) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid
PubChem CID139915599
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid
SMILESO=C(O)CC(=O)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C18H25N3O4/c22-16(13-18(23)24)19-7-2-5-11-25-17-12-15(6-8-20-17)14-21-9-3-1-4-10-21/h2,5-6,8,12H,1,3-4,7,9-11,13-14H2,(H,19,22)(H,23,24)/b5-2-
InChIKeyILQIIXSTWDIGRP-DJWKRKHSSA-N
XLogP1.59
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]propanediamide
CID 67845640
N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide
CID 139915609
N'-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]pentanediamide
CID 139915589
2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 67726286
S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate
CID 57317403
4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide
CID 67725591
1-cyclopentyl-3-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]urea
CID 67725976
2-[2-oxo-2-[[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]ethyl]sulfanylethyl acetate
CID 67725651
2-(furan-3-ylmethylsulfonyl)-N-[(E)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 14696523
4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide
CID 139652629
2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 10502085
(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-en-1-amine;hydrochloride
CID 121230636

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid?
The IUPAC name of 3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid (CID 139915599) is 3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid.
What is the SMILES notation for 3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid?
The canonical SMILES for 3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid is O=C(O)CC(=O)NC/C=C\COc1cc(CN2CCCCC2)ccn1.
What is the InChIKey of 3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid?
The InChIKey is ILQIIXSTWDIGRP-DJWKRKHSSA-N. The full InChI is InChI=1S/C18H25N3O4/c22-16(13-18(23)24)19-7-2-5-11-25-17-12-15(6-8-20-17)14-21-9-3-1-4-10-21/h2,5-6,8,12H,1,3-4,7,9-11,13-14H2,(H,19,22)(H,23,24)/b5-2-.
What are the key properties of 3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid?
3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid has a molecular weight of 347.42 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid is sourced from PubChem (CID 139915599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).