2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid

C12H17NO5S — CID 55009884

IUPAC2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
SMILESCOCCS(=O)(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO5S/c1-18-7-8-19(16,17)13-11(12(14)15)9-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15)
InChIKeyWKTBLNMADRCTJD-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.25
Rot. Bonds8

About 2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid

2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid (PubChem CID 55009884) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
PubChem CID55009884
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
SMILESCOCCS(=O)(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO5S/c1-18-7-8-19(16,17)13-11(12(14)15)9-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15)
InChIKeyWKTBLNMADRCTJD-UHFFFAOYSA-N
XLogP0.25
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 63246185
(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61359341
(2R)-2-[(2-methoxy-3-phenylpropyl)sulfonylamino]-3-phenylpropanoic acid
CID 122103385
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
(2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid
CID 104929105
2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61457000
(2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119366395
N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide
CID 65030566
(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid
CID 30046268
2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
CID 176961767
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
2-[2-(2-methoxyethoxy)ethylamino]-3-phenylpropanoic acid
CID 67284187

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid (CID 55009884) is 2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid is COCCS(=O)(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid?
The InChIKey is WKTBLNMADRCTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-18-7-8-19(16,17)13-11(12(14)15)9-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15).
What are the key properties of 2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid?
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 55009884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).