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

C19H26N2O5 — CID 125132676

IUPAC2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid
SMILESCCCCN1C(=O)CC[C@@H](C(=O)NCC(=O)O)[C@H]1c1ccccc1OC
InChIInChI=1S/C19H26N2O5/c1-3-4-11-21-16(22)10-9-14(19(25)20-12-17(23)24)18(21)13-7-5-6-8-15(13)26-2/h5-8,14,18H,3-4,9-12H2,1-2H3,(H,20,25)(H,23,24)/t14-,18-/m1/s1
InChIKeyONTIKMYCNDDARB-RDTXWAMCSA-N
MW362.43 g/mol
LogP1.98
Rot. Bonds8

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

2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid (PubChem CID 125132676) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid
PubChem CID125132676
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid
SMILESCCCCN1C(=O)CC[C@@H](C(=O)NCC(=O)O)[C@H]1c1ccccc1OC
InChIInChI=1S/C19H26N2O5/c1-3-4-11-21-16(22)10-9-14(19(25)20-12-17(23)24)18(21)13-7-5-6-8-15(13)26-2/h5-8,14,18H,3-4,9-12H2,1-2H3,(H,20,25)(H,23,24)/t14-,18-/m1/s1
InChIKeyONTIKMYCNDDARB-RDTXWAMCSA-N
XLogP1.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic 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
3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 125118772
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide
CID 30535404
(2R,3R)-1-butyl-N-cyclopropyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 41045510
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 7130706
(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
1-butyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 46521607
1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(1-phenylethyl)piperidine-3-carboxamide
CID 55406258
1-butyl-N-(3,5-dimethoxyphenyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 24641087
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 32695368
1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(pyrrolidin-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 119514347

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid (CID 125132676) is 2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid is CCCCN1C(=O)CC[C@@H](C(=O)NCC(=O)O)[C@H]1c1ccccc1OC.
What is the InChIKey of 2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid?
The InChIKey is ONTIKMYCNDDARB-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-3-4-11-21-16(22)10-9-14(19(25)20-12-17(23)24)18(21)13-7-5-6-8-15(13)26-2/h5-8,14,18H,3-4,9-12H2,1-2H3,(H,20,25)(H,23,24)/t14-,18-/m1/s1.
What are the key properties of 2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid?
2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid has a molecular weight of 362.43 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 125132676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).