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

C17H29NO5 — CID 155264333

IUPAC(2S)-1-[2-[(2S,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]acetyl]piperidine-2-carboxylic acid
SMILESCCC1O[C@@](O)(CC(=O)N2CCCC[C@H]2C(=O)O)[C@H](C)CC1C
InChIInChI=1S/C17H29NO5/c1-4-14-11(2)9-12(3)17(22,23-14)10-15(19)18-8-6-5-7-13(18)16(20)21/h11-14,22H,4-10H2,1-3H3,(H,20,21)/t11?,12-,13+,14?,17+/m1/s1
InChIKeyFMYJZSZYLGQARQ-BVRJMFNCSA-N
MW327.42 g/mol
LogP2.00
Rot. Bonds4

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

(2S)-1-[2-[(2S,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]acetyl]piperidine-2-carboxylic acid (PubChem CID 155264333) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is (2S)-1-[2-[(2S,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[(2S,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]acetyl]piperidine-2-carboxylic acid
PubChem CID155264333
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name(2S)-1-[2-[(2S,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]acetyl]piperidine-2-carboxylic acid
SMILESCCC1O[C@@](O)(CC(=O)N2CCCC[C@H]2C(=O)O)[C@H](C)CC1C
InChIInChI=1S/C17H29NO5/c1-4-14-11(2)9-12(3)17(22,23-14)10-15(19)18-8-6-5-7-13(18)16(20)21/h11-14,22H,4-10H2,1-3H3,(H,20,21)/t11?,12-,13+,14?,17+/m1/s1
InChIKeyFMYJZSZYLGQARQ-BVRJMFNCSA-N
XLogP2.00
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
CID 154954404
1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2S,3R)-2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl]ethanone
CID 121479745
(2R)-1-(2-aminoacetyl)piperidine-2-carboxylic acid
CID 79034620
(2R)-1-[2-(1-aminocyclobutyl)acetyl]piperidine-2-carboxylic acid
CID 79854851
(2R)-1-[2-(2-methylcyclohexyl)oxyacetyl]pyrrolidine-2-carboxylic acid
CID 119372189
(2R)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid
CID 30046872
1-(3-oxopentanoyl)pyrrolidine-2-carboxylic acid
CID 59676020
(2R)-1-(2-ethylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55150970
(2R)-1-[2-(1-aminocyclohexyl)acetyl]pyrrolidine-2-carboxylic acid
CID 64677043
(2S)-1-(2-phosphonoacetyl)piperidine-2-carboxylic acid
CID 67943687
(2S)-1-(2-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 122126119
1-[2-(dimethylamino)acetyl]piperidine-2-carboxylic acid
CID 79018258

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2S,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]acetyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[(2S,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]acetyl]piperidine-2-carboxylic acid (CID 155264333) is (2S)-1-[2-[(2S,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[(2S,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[(2S,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]acetyl]piperidine-2-carboxylic acid is CCC1O[C@@](O)(CC(=O)N2CCCC[C@H]2C(=O)O)[C@H](C)CC1C.
What is the InChIKey of (2S)-1-[2-[(2S,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]acetyl]piperidine-2-carboxylic acid?
The InChIKey is FMYJZSZYLGQARQ-BVRJMFNCSA-N. The full InChI is InChI=1S/C17H29NO5/c1-4-14-11(2)9-12(3)17(22,23-14)10-15(19)18-8-6-5-7-13(18)16(20)21/h11-14,22H,4-10H2,1-3H3,(H,20,21)/t11?,12-,13+,14?,17+/m1/s1.
What are the key properties of (2S)-1-[2-[(2S,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]acetyl]piperidine-2-carboxylic acid?
(2S)-1-[2-[(2S,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]acetyl]piperidine-2-carboxylic acid has a molecular weight of 327.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2S,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 155264333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).