(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid

C12H15NO6S — CID 61359341

IUPAC(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCOC(=O)CS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO6S/c1-19-11(14)8-20(17,18)13-10(12(15)16)7-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyXLERMVIDCUFUGT-JTQLQIEISA-N
MW301.32 g/mol
LogP-0.23
Rot. Bonds7

About (2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 61359341) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID61359341
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCOC(=O)CS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO6S/c1-19-11(14)8-20(17,18)13-10(12(15)16)7-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyXLERMVIDCUFUGT-JTQLQIEISA-N
XLogP-0.23
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]propanoic acid
CID 104904509
2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61457000
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
(2R)-2-[(2-methoxy-3-phenylpropyl)sulfonylamino]-3-phenylpropanoic acid
CID 122103385
2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 63246185
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
(2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid
CID 104929105
2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
CID 176961767
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
methyl 2-(benzylsulfamoyl)acetate
CID 130159397
(2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one
CID 159933246
(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid
CID 30046268

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid (CID 61359341) is (2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid is COC(=O)CS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is XLERMVIDCUFUGT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO6S/c1-19-11(14)8-20(17,18)13-10(12(15)16)7-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 301.32 g/mol, XLogP of -0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 61359341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).