3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid

C20H28N2O5 — CID 125118772

IUPAC3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
SMILESCCCCN1C(=O)CC[C@@H](C(=O)NCCC(=O)O)[C@H]1c1ccccc1OC
InChIInChI=1S/C20H28N2O5/c1-3-4-13-22-17(23)10-9-15(20(26)21-12-11-18(24)25)19(22)14-7-5-6-8-16(14)27-2/h5-8,15,19H,3-4,9-13H2,1-2H3,(H,21,26)(H,24,25)/t15-,19-/m1/s1
InChIKeyHPQYGEWZXUTIOU-DNVCBOLYSA-N
MW376.45 g/mol
LogP2.37
Rot. Bonds9

About 3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid

3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid (PubChem CID 125118772) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
PubChem CID125118772
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
SMILESCCCCN1C(=O)CC[C@@H](C(=O)NCCC(=O)O)[C@H]1c1ccccc1OC
InChIInChI=1S/C20H28N2O5/c1-3-4-13-22-17(23)10-9-15(20(26)21-12-11-18(24)25)19(22)14-7-5-6-8-16(14)27-2/h5-8,15,19H,3-4,9-13H2,1-2H3,(H,21,26)(H,24,25)/t15-,19-/m1/s1
InChIKeyHPQYGEWZXUTIOU-DNVCBOLYSA-N
XLogP2.37
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[(2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 125118774
2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid
CID 125132676
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide
CID 30535404
1-butyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 46521607
(2R,3R)-1-butyl-N-cyclopropyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 41045510
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide
CID 94065115
1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide
CID 46521632
(2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-[3-(2-oxoazepan-1-yl)propyl]piperidine-3-carboxamide
CID 94065116
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 7130706
1-butyl-N-(3,5-dimethoxyphenyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 24641087
(2S,3R)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 9255593
1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 86796081

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid (CID 125118772) is 3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid is CCCCN1C(=O)CC[C@@H](C(=O)NCCC(=O)O)[C@H]1c1ccccc1OC.
What is the InChIKey of 3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is HPQYGEWZXUTIOU-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-3-4-13-22-17(23)10-9-15(20(26)21-12-11-18(24)25)19(22)14-7-5-6-8-16(14)27-2/h5-8,15,19H,3-4,9-13H2,1-2H3,(H,21,26)(H,24,25)/t15-,19-/m1/s1.
What are the key properties of 3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid?
3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 376.45 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 125118772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).