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

C19H26N2O4 — CID 119165985

IUPAC2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCCCC(=O)N1CCCC(C(=O)NC(Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C19H26N2O4/c1-2-7-17(22)21-11-6-10-15(13-21)18(23)20-16(19(24)25)12-14-8-4-3-5-9-14/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3,(H,20,23)(H,24,25)
InChIKeyTWXLJURFOXXJDR-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.84
Rot. Bonds7

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

2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 119165985) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID119165985
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCCCC(=O)N1CCCC(C(=O)NC(Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C19H26N2O4/c1-2-7-17(22)21-11-6-10-15(13-21)18(23)20-16(19(24)25)12-14-8-4-3-5-9-14/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3,(H,20,23)(H,24,25)
InChIKeyTWXLJURFOXXJDR-UHFFFAOYSA-N
XLogP1.84
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
(3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide
CID 135300976
(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 125149297
2-[(1-benzoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165825
(2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid
CID 120614310
(2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid
CID 97337442
(2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119366391
(2R)-2-[(1-butanoylpiperidine-3-carbonyl)amino]-4-methylpentanoic acid
CID 119363635
3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 119219172
(2R)-2-[(1-benzylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119367101
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid (CID 119165985) is 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid is CCCC(=O)N1CCCC(C(=O)NC(Cc2ccccc2)C(=O)O)C1.
What is the InChIKey of 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is TWXLJURFOXXJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-2-7-17(22)21-11-6-10-15(13-21)18(23)20-16(19(24)25)12-14-8-4-3-5-9-14/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid?
2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 346.43 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119165985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).