propan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate

C21H25NO5S — CID 26975678

IUPACpropan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)C[C@@H](NC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C21H25NO5S/c1-15(2)27-20(23)13-19(17-9-5-4-6-10-17)22-21(24)18-11-7-8-16(12-18)14-28(3,25)26/h4-12,15,19H,13-14H2,1-3H3,(H,22,24)/t19-/m1/s1
InChIKeyXKEBNCGTHSIXPK-LJQANCHMSA-N
MW403.50 g/mol
LogP3.04
Rot. Bonds8

About propan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate

propan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate (PubChem CID 26975678) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is propan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate
PubChem CID26975678
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Namepropan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)C[C@@H](NC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C21H25NO5S/c1-15(2)27-20(23)13-19(17-9-5-4-6-10-17)22-21(24)18-11-7-8-16(12-18)14-28(3,25)26/h4-12,15,19H,13-14H2,1-3H3,(H,22,24)/t19-/m1/s1
InChIKeyXKEBNCGTHSIXPK-LJQANCHMSA-N
XLogP3.04
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 3-[[3-(methylsulfamoyl)benzoyl]amino]-3-phenylpropanoate
CID 46483453
propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate
CID 55464119
propan-2-yl 3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate
CID 46483434
propan-2-yl 3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-phenylpropanoate
CID 55494275
propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate
CID 46686826
3-(methylsulfonylmethyl)-N-[phenyl(pyridin-2-yl)methyl]benzamide
CID 78811700
3-(benzenesulfonylmethyl)-N-(1,2-diphenylethyl)benzamide
CID 55773574
propan-2-yl 3-[[4-(4-carbamoylphenoxy)benzoyl]amino]-3-phenylpropanoate
CID 56545987
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836641
propan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate
CID 55439935
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(methylsulfonylmethyl)benzamide
CID 34081623
propan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate
CID 43058875

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate (CID 26975678) is propan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate is CC(C)OC(=O)C[C@@H](NC(=O)c1cccc(CS(C)(=O)=O)c1)c1ccccc1.
What is the InChIKey of propan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate?
The InChIKey is XKEBNCGTHSIXPK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-15(2)27-20(23)13-19(17-9-5-4-6-10-17)22-21(24)18-11-7-8-16(12-18)14-28(3,25)26/h4-12,15,19H,13-14H2,1-3H3,(H,22,24)/t19-/m1/s1.
What are the key properties of propan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate?
propan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate has a molecular weight of 403.50 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 26975678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).