(3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid

C20H32N4O6S — CID 68732105

IUPAC(3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid
SMILESCC(C)CS(=O)(=O)N1CCN(c2ccc(OC[C@@H]3CCN(C(=O)O)C[C@H]3O)cn2)CC1
InChIInChI=1S/C20H32N4O6S/c1-15(2)14-31(28,29)24-9-7-22(8-10-24)19-4-3-17(11-21-19)30-13-16-5-6-23(20(26)27)12-18(16)25/h3-4,11,15-16,18,25H,5-10,12-14H2,1-2H3,(H,26,27)/t16-,18+/m0/s1
InChIKeyWYXLPJGBOGZLCH-FUHWJXTLSA-N
MW456.57 g/mol
LogP0.93
Rot. Bonds7

About (3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid

(3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid (PubChem CID 68732105) has the molecular formula C20H32N4O6S and a molecular weight of 456.57 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid
PubChem CID68732105
Molecular FormulaC20H32N4O6S
Molecular Weight456.57 g/mol
Exact Mass456.20
IUPAC Name(3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid
SMILESCC(C)CS(=O)(=O)N1CCN(c2ccc(OC[C@@H]3CCN(C(=O)O)C[C@H]3O)cn2)CC1
InChIInChI=1S/C20H32N4O6S/c1-15(2)14-31(28,29)24-9-7-22(8-10-24)19-4-3-17(11-21-19)30-13-16-5-6-23(20(26)27)12-18(16)25/h3-4,11,15-16,18,25H,5-10,12-14H2,1-2H3,(H,26,27)/t16-,18+/m0/s1
InChIKeyWYXLPJGBOGZLCH-FUHWJXTLSA-N
XLogP0.93
TPSA123.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid (CID 68732105) is (3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid is CC(C)CS(=O)(=O)N1CCN(c2ccc(OC[C@@H]3CCN(C(=O)O)C[C@H]3O)cn2)CC1.
What is the InChIKey of (3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid?
The InChIKey is WYXLPJGBOGZLCH-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H32N4O6S/c1-15(2)14-31(28,29)24-9-7-22(8-10-24)19-4-3-17(11-21-19)30-13-16-5-6-23(20(26)27)12-18(16)25/h3-4,11,15-16,18,25H,5-10,12-14H2,1-2H3,(H,26,27)/t16-,18+/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid?
(3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 456.57 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68732105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).