methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate

C23H27N2O3+ — CID 8754386

IUPACmethyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C23H26N2O3/c1-28-23(27)21(16-18-8-4-2-5-9-18)24-22(26)17-25-14-12-20(13-15-25)19-10-6-3-7-11-19/h2-12,21H,13-17H2,1H3,(H,24,26)/p+1/t21-/m0/s1
InChIKeyHWKKKBQYYDZOLE-NRFANRHFSA-O
MW379.48 g/mol
LogP1.26
Rot. Bonds7

About methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate

methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate (PubChem CID 8754386) has the molecular formula C23H27N2O3+ and a molecular weight of 379.48 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate
PubChem CID8754386
Molecular FormulaC23H27N2O3+
Molecular Weight379.48 g/mol
Exact Mass379.20
IUPAC Namemethyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C23H26N2O3/c1-28-23(27)21(16-18-8-4-2-5-9-18)24-22(26)17-25-14-12-20(13-15-25)19-10-6-3-7-11-19/h2-12,21H,13-17H2,1H3,(H,24,26)/p+1/t21-/m0/s1
InChIKeyHWKKKBQYYDZOLE-NRFANRHFSA-O
XLogP1.26
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-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

(2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide
CID 8754290
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide
CID 8758997
ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8759498
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 2496912
N-(2-bromophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759524
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
3-amino-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 6850716
methyl (2S)-2-[[2-(3H-diazirin-3-yl)acetyl]amino]-3-phenylpropanoate
CID 146167000
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate (CID 8754386) is methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C[NH+]1CC=C(c2ccccc2)CC1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate?
The InChIKey is HWKKKBQYYDZOLE-NRFANRHFSA-O. The full InChI is InChI=1S/C23H26N2O3/c1-28-23(27)21(16-18-8-4-2-5-9-18)24-22(26)17-25-14-12-20(13-15-25)19-10-6-3-7-11-19/h2-12,21H,13-17H2,1H3,(H,24,26)/p+1/t21-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate has a molecular weight of 379.48 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 8754386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).