(2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid

C17H27NO6 — CID 154954404

IUPAC(2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
SMILESCCC1O[C@@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)[C@H](C)CC1C
InChIInChI=1S/C17H27NO6/c1-4-13-10(2)9-11(3)17(23,24-13)14(19)15(20)18-8-6-5-7-12(18)16(21)22/h10-13,23H,4-9H2,1-3H3,(H,21,22)/t10?,11-,12+,13?,17-/m1/s1
InChIKeyONKHGLKLKIQOES-MJRCBCLYSA-N
MW341.40 g/mol
LogP1.18
Rot. Bonds4

About (2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid

(2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid (PubChem CID 154954404) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is (2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
PubChem CID154954404
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name(2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
SMILESCCC1O[C@@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)[C@H](C)CC1C
InChIInChI=1S/C17H27NO6/c1-4-13-10(2)9-11(3)17(23,24-13)14(19)15(20)18-8-6-5-7-12(18)16(21)22/h10-13,23H,4-9H2,1-3H3,(H,21,22)/t10?,11-,12+,13?,17-/m1/s1
InChIKeyONKHGLKLKIQOES-MJRCBCLYSA-N
XLogP1.18
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[2-[(2S,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]acetyl]piperidine-2-carboxylic acid
CID 155264333
1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid
CID 121475544
1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 121479909
ethyl 1-[2-[(2R,3R)-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 143725740
1-(6-fluoro-2-hydroxy-3-methyloxan-2-yl)-2-(2-methylpiperidin-1-yl)ethane-1,2-dione
CID 155441951
(2S)-1-[2-[(2R,3R,5S,6R)-6-[(3R)-3,5-dimethylhex-5-enyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methyl (3R)-3-[(E,4S,5S,8S)-5-hydroxy-2,4,8-trimethyl-7-oxodec-1-enyl]cyclohexane-1-carboxylate
CID 142984955
1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid
CID 64560111
(2R)-1-[2-[carboxymethyl(ethyl)amino]-2-oxoacetyl]piperidine-2-carboxylic acid
CID 79035023
1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 22064796
(2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 110835674
(2R)-1-(2-ethylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55150970
1-[(E)-2-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24696348

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid (CID 154954404) is (2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid is CCC1O[C@@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)[C@H](C)CC1C.
What is the InChIKey of (2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?
The InChIKey is ONKHGLKLKIQOES-MJRCBCLYSA-N. The full InChI is InChI=1S/C17H27NO6/c1-4-13-10(2)9-11(3)17(23,24-13)14(19)15(20)18-8-6-5-7-12(18)16(21)22/h10-13,23H,4-9H2,1-3H3,(H,21,22)/t10?,11-,12+,13?,17-/m1/s1.
What are the key properties of (2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?
(2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid has a molecular weight of 341.40 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 154954404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).