methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate

C13H17NO5S — CID 115624418

IUPACmethyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate
SMILESCOC(=O)C(NC(=O)C(C)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C13H17NO5S/c1-9(20(3,17)18)12(15)14-11(13(16)19-2)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,15)
InChIKeyLMVXMBWCHCTDCX-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.45
Rot. Bonds5

About methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate

methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate (PubChem CID 115624418) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate
PubChem CID115624418
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namemethyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate
SMILESCOC(=O)C(NC(=O)C(C)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C13H17NO5S/c1-9(20(3,17)18)12(15)14-11(13(16)19-2)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,15)
InChIKeyLMVXMBWCHCTDCX-UHFFFAOYSA-N
XLogP0.45
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetate
CID 62668946
methyl (2R)-2-[[(2S)-2-hydroxy-4-methylpentanoyl]amino]-2-phenylacetate
CID 10660316
methyl 2-[2-(azetidin-3-yl)propanoylamino]-2-phenylacetate
CID 116677618
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride
CID 142643304
methyl 2-phenyl-2-(propan-2-yloxycarbonylamino)acetate
CID 62115268
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
methyl 2-(1-fluoroethylsulfonylamino)-2-phenylacetate
CID 167842895
methyl 2-(2-aminopentanoylamino)-2-phenylacetate
CID 62111189
(2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid
CID 119372607
(2R)-2-methylsulfonyl-N-[(1R)-1-(4-phenoxyphenyl)ethyl]propanamide
CID 95279840
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate?
The IUPAC name of methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate (CID 115624418) is methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate.
What is the SMILES notation for methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate?
The canonical SMILES for methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate is COC(=O)C(NC(=O)C(C)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate?
The InChIKey is LMVXMBWCHCTDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9(20(3,17)18)12(15)14-11(13(16)19-2)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,15).
What are the key properties of methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate?
methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate has a molecular weight of 299.35 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate is sourced from PubChem (CID 115624418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).