3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid

C23H28N2O3 — CID 119219104

IUPAC3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)C1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-17(23(27)28)21(19-10-6-3-7-11-19)24-22(26)20-12-14-25(15-13-20)16-18-8-4-2-5-9-18/h2-11,17,20-21H,12-16H2,1H3,(H,24,26)(H,27,28)
InChIKeyGDDUEKDOPXMQRD-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.48
Rot. Bonds7

About 3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid

3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 119219104) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
PubChem CID119219104
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)C1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-17(23(27)28)21(19-10-6-3-7-11-19)24-22(26)20-12-14-25(15-13-20)16-18-8-4-2-5-9-18/h2-11,17,20-21H,12-16H2,1H3,(H,24,26)(H,27,28)
InChIKeyGDDUEKDOPXMQRD-UHFFFAOYSA-N
XLogP3.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-benzylpiperidine-4-carbonyl)amino]-2-phenylacetic acid
CID 119197415
1-[(4-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 2187102
1-benzyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 94024263
(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273
1-[(3-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 1343521
1-benzyl-N-[1-(2-methylphenyl)ethyl]piperidine-4-carboxamide
CID 47072278
1-[(4-bromophenyl)methyl]-N-(3-methyl-1-phenylbutyl)piperidine-4-carboxamide
CID 46776584
1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 51361840
3-[(1-benzylpiperidine-4-carbonyl)amino]-2-phenylpropanoic acid
CID 119254948
N-benzhydryl-1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 45016872
1-[(4-chlorophenyl)methyl]-N-[(1R)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide
CID 94025097
1-benzyl-N-[2-(methylamino)propyl]piperidine-4-carboxamide;dihydrochloride
CID 120831634

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid (CID 119219104) is 3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid is CC(C(=O)O)C(NC(=O)C1CCN(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is GDDUEKDOPXMQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-17(23(27)28)21(19-10-6-3-7-11-19)24-22(26)20-12-14-25(15-13-20)16-18-8-4-2-5-9-18/h2-11,17,20-21H,12-16H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 380.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpiperidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 119219104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).