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

C20H28N2O4 — CID 119219172

IUPAC3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
SMILESCCCC(=O)N1CCCC(C(=O)NC(c2ccccc2)C(C)C(=O)O)C1
InChIInChI=1S/C20H28N2O4/c1-3-8-17(23)22-12-7-11-16(13-22)19(24)21-18(14(2)20(25)26)15-9-5-4-6-10-15/h4-6,9-10,14,16,18H,3,7-8,11-13H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyJBWUAPNBUKRJLU-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.60
Rot. Bonds7

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

3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 119219172) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
PubChem CID119219172
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
SMILESCCCC(=O)N1CCCC(C(=O)NC(c2ccccc2)C(C)C(=O)O)C1
InChIInChI=1S/C20H28N2O4/c1-3-8-17(23)22-12-7-11-16(13-22)19(24)21-18(14(2)20(25)26)15-9-5-4-6-10-15/h4-6,9-10,14,16,18H,3,7-8,11-13H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyJBWUAPNBUKRJLU-UHFFFAOYSA-N
XLogP2.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-butanoylpiperidine-3-carbonyl)amino]-4-phenylbutanoic acid
CID 119201418
2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165985
1-butanoyl-N-(1-hydroxy-3-phenylpropan-2-yl)piperidine-3-carboxamide
CID 109388022
4-[(1-butanoylpiperidine-3-carbonyl)amino]-5-phenylpentanoic acid
CID 120547104
(2R)-2-[(1-butanoylpiperidine-3-carbonyl)amino]-4-methylpentanoic acid
CID 119363635
2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid
CID 119212197
(2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid
CID 120614310
(2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid
CID 97337442
N-(2-amino-1-naphthalen-2-ylethyl)-1-butanoylpiperidine-3-carboxamide;hydrochloride
CID 120567780
1-(3-aminopropanoyl)-N-pentan-2-ylpiperidine-3-carboxamide;hydrochloride
CID 119311679
ethyl 2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]propanoate
CID 47078434
1-(2-methoxy-2-phenylacetyl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 49404500

Frequently Asked Questions

What is the IUPAC name of 3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid (CID 119219172) is 3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid is CCCC(=O)N1CCCC(C(=O)NC(c2ccccc2)C(C)C(=O)O)C1.
What is the InChIKey of 3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is JBWUAPNBUKRJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-3-8-17(23)22-12-7-11-16(13-22)19(24)21-18(14(2)20(25)26)15-9-5-4-6-10-15/h4-6,9-10,14,16,18H,3,7-8,11-13H2,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 360.45 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 119219172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).