2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid

C20H27ClN2O4 — CID 120977798

IUPAC2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1CCN(C(=O)C(C)C)CC1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O4/c1-4-20(19(26)27,15-5-7-16(21)8-6-15)22-17(24)14-9-11-23(12-10-14)18(25)13(2)3/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,24)(H,26,27)
InChIKeyHIKURTQLOWBOBS-UHFFFAOYSA-N
MW394.90 g/mol
LogP3.04
Rot. Bonds6

About 2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid

2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid (PubChem CID 120977798) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid
PubChem CID120977798
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Name2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1CCN(C(=O)C(C)C)CC1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O4/c1-4-20(19(26)27,15-5-7-16(21)8-6-15)22-17(24)14-9-11-23(12-10-14)18(25)13(2)3/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,24)(H,26,27)
InChIKeyHIKURTQLOWBOBS-UHFFFAOYSA-N
XLogP3.04
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

2-(4-chlorophenyl)-2-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]butanoic acid
CID 120977777
2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid
CID 120977684
2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid
CID 119201732
2-methyl-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 61262451
N-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166405560
(2R)-2-(4-chlorophenyl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]butanoic acid
CID 125118753
(2S)-2-(4-chlorophenyl)-2-[[(2R)-1,4-dioxane-2-carbonyl]amino]butanoic acid
CID 125118751
2-phenyl-2-(thiane-4-carbonylamino)butanoic acid
CID 120519058
N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 60573636
N-(3-chloro-4-fluorophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31789168
N-(3-chloro-2,6-diethylphenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 30748113
2-(4-chlorophenyl)-2-[3-(oxan-4-yl)propanoylamino]butanoic acid
CID 120977792

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid (CID 120977798) is 2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid is CCC(NC(=O)C1CCN(C(=O)C(C)C)CC1)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid?
The InChIKey is HIKURTQLOWBOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-4-20(19(26)27,15-5-7-16(21)8-6-15)22-17(24)14-9-11-23(12-10-14)18(25)13(2)3/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,24)(H,26,27).
What are the key properties of 2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid?
2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid has a molecular weight of 394.90 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 120977798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).