(2S)-2-benzyl-3-[1-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid

C20H29NO6S — CID 67808227

IUPAC(2S)-2-benzyl-3-[1-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid
SMILESCC1CN(C(=O)C(C)(C)S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)O)CC(C)O1
InChIInChI=1S/C20H29NO6S/c1-14-11-21(12-15(2)27-14)19(24)20(3,4)28(25,26)13-17(18(22)23)10-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3,(H,22,23)/t14?,15?,17-/m1/s1
InChIKeyYXXMSOWBOQHKDL-VMBOVVBDSA-N
MW411.52 g/mol
LogP1.76
Rot. Bonds7

About (2S)-2-benzyl-3-[1-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid

(2S)-2-benzyl-3-[1-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid (PubChem CID 67808227) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[1-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[1-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid
PubChem CID67808227
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Name(2S)-2-benzyl-3-[1-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid
SMILESCC1CN(C(=O)C(C)(C)S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)O)CC(C)O1
InChIInChI=1S/C20H29NO6S/c1-14-11-21(12-15(2)27-14)19(24)20(3,4)28(25,26)13-17(18(22)23)10-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3,(H,22,23)/t14?,15?,17-/m1/s1
InChIKeyYXXMSOWBOQHKDL-VMBOVVBDSA-N
XLogP1.76
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[1-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid?
The IUPAC name of (2S)-2-benzyl-3-[1-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid (CID 67808227) is (2S)-2-benzyl-3-[1-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-[1-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-[1-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid is CC1CN(C(=O)C(C)(C)S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)O)CC(C)O1.
What is the InChIKey of (2S)-2-benzyl-3-[1-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid?
The InChIKey is YXXMSOWBOQHKDL-VMBOVVBDSA-N. The full InChI is InChI=1S/C20H29NO6S/c1-14-11-21(12-15(2)27-14)19(24)20(3,4)28(25,26)13-17(18(22)23)10-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3,(H,22,23)/t14?,15?,17-/m1/s1.
What are the key properties of (2S)-2-benzyl-3-[1-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid?
(2S)-2-benzyl-3-[1-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid has a molecular weight of 411.52 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[1-(2,6-dimethylmorpholin-4-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid is sourced from PubChem (CID 67808227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).