2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid

C22H25N3O2 — CID 11610247

IUPAC2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid
SMILESN#CC1(c2ccccc2)CCN(Cc2cccc(CC(N)C(=O)O)c2)CC1
InChIInChI=1S/C22H25N3O2/c23-16-22(19-7-2-1-3-8-19)9-11-25(12-10-22)15-18-6-4-5-17(13-18)14-20(24)21(26)27/h1-8,13,20H,9-12,14-15,24H2,(H,26,27)
InChIKeyNHTQRFPZZQRJSF-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.70
Rot. Bonds6

About 2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid

2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid (PubChem CID 11610247) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid
PubChem CID11610247
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid
SMILESN#CC1(c2ccccc2)CCN(Cc2cccc(CC(N)C(=O)O)c2)CC1
InChIInChI=1S/C22H25N3O2/c23-16-22(19-7-2-1-3-8-19)9-11-25(12-10-22)15-18-6-4-5-17(13-18)14-20(24)21(26)27/h1-8,13,20H,9-12,14-15,24H2,(H,26,27)
InChIKeyNHTQRFPZZQRJSF-UHFFFAOYSA-N
XLogP2.70
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

L-Phenylalanine, N-(phenylmethyl)-
CID 11832004
5-Methyl-6-(3-prop-2-enylphenyl)piperidine-2-carboxylic acid
CID 16758882
US9670210, Example 58 trans-4-{[4-(3-cyanobenzyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclohexanecarboxylic acid
CID 118302828
dl-Phenylalanine, N-benzyl-
CID 561297
N-methyltrityl-l-lysine
CID 145926045
Benzyl-diphenylalanine
CID 162454310
2-[1-Benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanoacetic acid
CID 68675918
2-[1-Benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2-cyanobutanoic acid
CID 91163375
US20250268854, Example 142
CID 167496395
(2R,3S)-2-(benzhydrylamino)-3-phenylpent-4-enoic acid
CID 101442853
(2R,3S,6R)-1-acetyl-3-methyl-3,6-diphenylpiperidine-2-carboxylic acid
CID 139197855
(4-Cyano-4-phenylpiperidin-1-YL)(4-fluoro-3-methylphenyl)acetic acid
CID 46993844

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid (CID 11610247) is 2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid is N#CC1(c2ccccc2)CCN(Cc2cccc(CC(N)C(=O)O)c2)CC1.
What is the InChIKey of 2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid?
The InChIKey is NHTQRFPZZQRJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c23-16-22(19-7-2-1-3-8-19)9-11-25(12-10-22)15-18-6-4-5-17(13-18)14-20(24)21(26)27/h1-8,13,20H,9-12,14-15,24H2,(H,26,27).
What are the key properties of 2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid?
2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid has a molecular weight of 363.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 11610247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).