2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate

C25H32N2O4 — CID 51397022

💊View drug profile → alvimopan
IUPAC2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate
SMILESC[C@H]1C[NH+](C[C@H](Cc2ccccc2)C(=O)NCC(=O)[O-])CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
InChIKeyUPNUIXSCZBYVBB-JVFUWBCBSA-N
MW424.54 g/mol
LogP0.30
Rot. Bonds8

About 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate

2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate (PubChem CID 51397022) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate
PubChem CID51397022
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate
SMILESC[C@H]1C[NH+](C[C@H](Cc2ccccc2)C(=O)NCC(=O)[O-])CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
InChIKeyUPNUIXSCZBYVBB-JVFUWBCBSA-N
XLogP0.30
TPSA93.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate?
The IUPAC name of 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate (CID 51397022) is 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate?
The canonical SMILES for 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate is C[C@H]1C[NH+](C[C@H](Cc2ccccc2)C(=O)NCC(=O)[O-])CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate?
The InChIKey is UPNUIXSCZBYVBB-JVFUWBCBSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1.
What are the key properties of 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate?
2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate has a molecular weight of 424.54 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-ium-1-yl]propanoyl]amino]acetate is sourced from PubChem (CID 51397022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).