2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid

C11H15NO5S — CID 176961767

IUPAC2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
SMILESCC(O)S(=O)(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO5S/c1-8(13)18(16,17)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15)
InChIKeyTXUUQHJKXVJNSG-UHFFFAOYSA-N
MW273.31 g/mol
LogP-0.06
Rot. Bonds6

About 2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid

2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid (PubChem CID 176961767) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
PubChem CID176961767
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
SMILESCC(O)S(=O)(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO5S/c1-8(13)18(16,17)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15)
InChIKeyTXUUQHJKXVJNSG-UHFFFAOYSA-N
XLogP-0.06
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
(2S)-3-(4-hydroxyphenyl)-2-(propan-2-ylsulfonylamino)propanoic acid
CID 61144542
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid
CID 114805224
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61359341
(2R)-2-amino-3-phenylpropanoic acid;(2R)-2-(methanesulfonamido)-3-phenylpropanoic acid
CID 22867971
(2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid
CID 104929105
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid (CID 176961767) is 2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid is CC(O)S(=O)(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid?
The InChIKey is TXUUQHJKXVJNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-8(13)18(16,17)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15).
What are the key properties of 2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid?
2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid has a molecular weight of 273.31 g/mol, XLogP of -0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 176961767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).