(2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid

C23H29NO4S — CID 139786968

IUPAC(2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
SMILESC[C@](Cc1ccccc1)(CS(=O)(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C23H29NO4S/c1-23(22(25)26,17-21-10-6-3-7-11-21)18-29(27,28)24-14-12-20(13-15-24)16-19-8-4-2-5-9-19/h2-11,20H,12-18H2,1H3,(H,25,26)/t23-/m0/s1
InChIKeyMLGYDKZGRQQWKG-QHCPKHFHSA-N
MW415.56 g/mol
LogP3.60
Rot. Bonds8

About (2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid

(2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid (PubChem CID 139786968) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is (2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
PubChem CID139786968
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name(2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
SMILESC[C@](Cc1ccccc1)(CS(=O)(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C23H29NO4S/c1-23(22(25)26,17-21-10-6-3-7-11-21)18-29(27,28)24-14-12-20(13-15-24)16-19-8-4-2-5-9-19/h2-11,20H,12-18H2,1H3,(H,25,26)/t23-/m0/s1
InChIKeyMLGYDKZGRQQWKG-QHCPKHFHSA-N
XLogP3.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 42035725
methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate
CID 22052581
4-benzyl-1-(chloromethylsulfonyl)piperidine
CID 63666156
2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid
CID 79608808
4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
CID 90488105
2-amino-1-(4-benzylpiperidin-1-yl)-2-cyclopropylpropan-1-one
CID 60866270
1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959874
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
1-(4-benzylpiperidin-1-yl)-2-(ethylamino)-2-methylpropan-1-one
CID 62833273
(4-benzylpiperidin-1-yl) hydrogen carbonate
CID 90757299
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
N-[[(E)-2-(4-benzylpiperidin-1-yl)sulfonylethenyl]carbamoyl]acetamide
CID 70875309

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid?
The IUPAC name of (2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid (CID 139786968) is (2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for (2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid?
The canonical SMILES for (2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid is C[C@](Cc1ccccc1)(CS(=O)(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of (2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid?
The InChIKey is MLGYDKZGRQQWKG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-23(22(25)26,17-21-10-6-3-7-11-21)18-29(27,28)24-14-12-20(13-15-24)16-19-8-4-2-5-9-19/h2-11,20H,12-18H2,1H3,(H,25,26)/t23-/m0/s1.
What are the key properties of (2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid?
(2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid has a molecular weight of 415.56 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 139786968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).