(2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid

C16H22O4S — CID 67853712

IUPAC(2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)CS(=O)(=O)C1CCCCC1
InChIInChI=1S/C16H22O4S/c17-16(18)14(11-13-7-3-1-4-8-13)12-21(19,20)15-9-5-2-6-10-15/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,17,18)/t14-/m1/s1
InChIKeyHTFSLELXKPDACD-CQSZACIVSA-N
MW310.41 g/mol
LogP2.68
Rot. Bonds6

About (2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid

(2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid (PubChem CID 67853712) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is (2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid
PubChem CID67853712
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name(2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)CS(=O)(=O)C1CCCCC1
InChIInChI=1S/C16H22O4S/c17-16(18)14(11-13-7-3-1-4-8-13)12-21(19,20)15-9-5-2-6-10-15/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,17,18)/t14-/m1/s1
InChIKeyHTFSLELXKPDACD-CQSZACIVSA-N
XLogP2.68
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-benzyl-3-cyclopentylsulfonylpropanoic acid
CID 70042676
(2R)-2-(cyclohexylsulfonylamino)-3-phenylpropanoic acid
CID 104901982
(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid
CID 829380
2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid
CID 61342443
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]cyclohexanesulfonamide
CID 102675549
(2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid;hydrate
CID 67758547
2-benzyl-3-[(2-cyclopentylacetyl)amino]propanoic acid
CID 119233645
(2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
CID 11470323
2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid
CID 15296673
2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068
2-benzyl-3-iodopropanoic acid
CID 1542
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid?
The IUPAC name of (2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid (CID 67853712) is (2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)CS(=O)(=O)C1CCCCC1.
What is the InChIKey of (2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid?
The InChIKey is HTFSLELXKPDACD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22O4S/c17-16(18)14(11-13-7-3-1-4-8-13)12-21(19,20)15-9-5-2-6-10-15/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,17,18)/t14-/m1/s1.
What are the key properties of (2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid?
(2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid has a molecular weight of 310.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid is sourced from PubChem (CID 67853712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).