2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid

C17H24N2O3 — CID 4869509

IUPAC2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
SMILESCC1CC(C)CN(C(=O)NC(Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C17H24N2O3/c1-12-8-13(2)11-19(10-12)17(22)18-15(16(20)21)9-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyBXFWZVGFFUOJQF-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.37
Rot. Bonds4

About 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid

2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 4869509) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID4869509
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
SMILESCC1CC(C)CN(C(=O)NC(Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C17H24N2O3/c1-12-8-13(2)11-19(10-12)17(22)18-15(16(20)21)9-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyBXFWZVGFFUOJQF-UHFFFAOYSA-N
XLogP2.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-phenyl-2-(piperidine-1-carbonylamino)propanoic acid
CID 942242
(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
CID 104901968
N-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 51730216
(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
CID 120782370
2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 106315741
(2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 104902432
(2S)-2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61189713
2-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid
CID 166279336
(2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 14771981
benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate
CID 54377577
(2S)-2-aminopentanoic acid;(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoic acid
CID 18631423
(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 21339337

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid (CID 4869509) is 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid is CC1CC(C)CN(C(=O)NC(Cc2ccccc2)C(=O)O)C1.
What is the InChIKey of 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is BXFWZVGFFUOJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-8-13(2)11-19(10-12)17(22)18-15(16(20)21)9-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid?
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 4869509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).