(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid

C20H29NO3S — CID 155915327

IUPAC(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(CCCc2ccccc2)CN(C2CCSCC2)CC[C@@H]1O
InChIInChI=1S/C20H29NO3S/c22-18-8-12-21(17-9-13-25-14-10-17)15-20(18,19(23)24)11-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18,22H,4,7-15H2,(H,23,24)/t18-,20+/m0/s1
InChIKeyOJGKTSLIOXUYHZ-AZUAARDMSA-N
MW363.52 g/mol
LogP3.04
Rot. Bonds6

About (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid

(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid (PubChem CID 155915327) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid
PubChem CID155915327
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Name(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(CCCc2ccccc2)CN(C2CCSCC2)CC[C@@H]1O
InChIInChI=1S/C20H29NO3S/c22-18-8-12-21(17-9-13-25-14-10-17)15-20(18,19(23)24)11-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18,22H,4,7-15H2,(H,23,24)/t18-,20+/m0/s1
InChIKeyOJGKTSLIOXUYHZ-AZUAARDMSA-N
XLogP3.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584031
(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 155912272
(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165418274
(3R,4S)-4-hydroxy-1-(1-methylpyrrole-2-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156583745
(3R,4R)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155916898
(3R,4S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155918854
(3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid
CID 171322557
(3R,4S)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155916738
(3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584797
(3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165421655
(3R,4R)-1-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 162635464
(3R,4R)-4-hydroxy-1-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165422182

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid (CID 155915327) is (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid is O=C(O)[C@]1(CCCc2ccccc2)CN(C2CCSCC2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid?
The InChIKey is OJGKTSLIOXUYHZ-AZUAARDMSA-N. The full InChI is InChI=1S/C20H29NO3S/c22-18-8-12-21(17-9-13-25-14-10-17)15-20(18,19(23)24)11-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18,22H,4,7-15H2,(H,23,24)/t18-,20+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid?
(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid has a molecular weight of 363.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 155915327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).