methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate

C21H26N4O3 — CID 8620452

IUPACmethyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H26N4O3/c1-28-21(27)18(15-17-7-3-2-4-8-17)23-20(26)16-24-11-13-25(14-12-24)19-9-5-6-10-22-19/h2-10,18H,11-16H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyDSQAKUYQIBVUDD-SFHVURJKSA-N
MW382.46 g/mol
LogP1.10
Rot. Bonds7

About methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate

methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate (PubChem CID 8620452) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate
PubChem CID8620452
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namemethyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H26N4O3/c1-28-21(27)18(15-17-7-3-2-4-8-17)23-20(26)16-24-11-13-25(14-12-24)19-9-5-6-10-22-19/h2-10,18H,11-16H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyDSQAKUYQIBVUDD-SFHVURJKSA-N
XLogP1.10
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate 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-(1,2-diphenylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 17412124
methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 9276582
methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate
CID 8617314
(2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid
CID 119366582
N-(1-methoxypropan-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 51199549
methyl 2-[[2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetyl]amino]-3-phenylpropanoate
CID 42923933
methyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate
CID 44761695
3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanamide
CID 86910705
methyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
CID 6469766
N-(3-methoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 5014292
N-(4,6-dimethoxypyrimidin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 17496713
N-(3,5-dimethoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 15995513

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate (CID 8620452) is methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate?
The InChIKey is DSQAKUYQIBVUDD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-28-21(27)18(15-17-7-3-2-4-8-17)23-20(26)16-24-11-13-25(14-12-24)19-9-5-6-10-22-19/h2-10,18H,11-16H2,1H3,(H,23,26)/t18-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate has a molecular weight of 382.46 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 8620452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).