2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid

C21H29N3O4 — CID 119202118

IUPAC2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1CCCN(C(=O)N2CCCC2)C1)(C(=O)O)c1ccccc1
InChIInChI=1S/C21H29N3O4/c1-2-21(19(26)27,17-10-4-3-5-11-17)22-18(25)16-9-8-14-24(15-16)20(28)23-12-6-7-13-23/h3-5,10-11,16H,2,6-9,12-15H2,1H3,(H,22,25)(H,26,27)
InChIKeyLBYDGLDDVQQQKS-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.42
Rot. Bonds5

About 2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid

2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid (PubChem CID 119202118) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid
PubChem CID119202118
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1CCCN(C(=O)N2CCCC2)C1)(C(=O)O)c1ccccc1
InChIInChI=1S/C21H29N3O4/c1-2-21(19(26)27,17-10-4-3-5-11-17)22-18(25)16-9-8-14-24(15-16)20(28)23-12-6-7-13-23/h3-5,10-11,16H,2,6-9,12-15H2,1H3,(H,22,25)(H,26,27)
InChIKeyLBYDGLDDVQQQKS-UHFFFAOYSA-N
XLogP2.42
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-2-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]butanoic acid
CID 120977777
(3S)-N-[(2S)-2-hydroxy-2-phenylpropyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 95769502
(3S)-N-[(2R)-2-hydroxy-2-phenylpropyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 95769503
2-phenyl-2-(thiane-4-carbonylamino)butanoic acid
CID 120519058
methyl (2R)-2-(cyclobutanecarbonylamino)-2-phenylbutanoate
CID 95304784
3-N-(1,1-diphenylethyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 56523677
1-benzoyl-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
CID 110000883
2-(cyclohexylamino)-2-phenylbutanoic acid
CID 60997703
2-methyl-2-[[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119191915
(3R)-1-(cyclopropanecarbonyl)-N-[(2S)-1-methoxy-2-phenylpropan-2-yl]piperidine-3-carboxamide
CID 96559975
(3S)-1-(cyclopropanecarbonyl)-N-[(2S)-1-methoxy-2-phenylpropan-2-yl]piperidine-3-carboxamide
CID 96559977
2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-2-methylbutanoic acid
CID 119199011

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid (CID 119202118) is 2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid is CCC(NC(=O)C1CCCN(C(=O)N2CCCC2)C1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid?
The InChIKey is LBYDGLDDVQQQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-2-21(19(26)27,17-10-4-3-5-11-17)22-18(25)16-9-8-14-24(15-16)20(28)23-12-6-7-13-23/h3-5,10-11,16H,2,6-9,12-15H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid?
2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid has a molecular weight of 387.48 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119202118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).