3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid

C12H17NO5S — CID 141273025

IUPAC3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid
SMILESCOC(CN)(C(=O)O)S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C12H17NO5S/c1-18-12(9-13,11(14)15)19(16,17)8-7-10-5-3-2-4-6-10/h2-6H,7-9,13H2,1H3,(H,14,15)
InChIKeyMOFCISJJEKDXJP-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.03
Rot. Bonds7

About 3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid

3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid (PubChem CID 141273025) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid
PubChem CID141273025
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid
SMILESCOC(CN)(C(=O)O)S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C12H17NO5S/c1-18-12(9-13,11(14)15)19(16,17)8-7-10-5-3-2-4-6-10/h2-6H,7-9,13H2,1H3,(H,14,15)
InChIKeyMOFCISJJEKDXJP-UHFFFAOYSA-N
XLogP0.03
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid?
The IUPAC name of 3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid (CID 141273025) is 3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid.
What is the SMILES notation for 3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid?
The canonical SMILES for 3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid is COC(CN)(C(=O)O)S(=O)(=O)CCc1ccccc1.
What is the InChIKey of 3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid?
The InChIKey is MOFCISJJEKDXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-18-12(9-13,11(14)15)19(16,17)8-7-10-5-3-2-4-6-10/h2-6H,7-9,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid?
3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methoxy-2-(2-phenylethylsulfonyl)propanoic acid is sourced from PubChem (CID 141273025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).