(2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid

C11H15NO5S — CID 175923700

IUPAC(2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid
SMILESCS(=O)(=O)c1ccc(CN[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C11H15NO5S/c1-18(16,17)9-4-2-8(3-5-9)6-12-10(7-13)11(14)15/h2-5,10,12-13H,6-7H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyCNXBQGYTGYFOFV-JTQLQIEISA-N
MW273.31 g/mol
LogP-0.37
Rot. Bonds6

About (2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid

(2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid (PubChem CID 175923700) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid
PubChem CID175923700
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name(2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid
SMILESCS(=O)(=O)c1ccc(CN[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C11H15NO5S/c1-18(16,17)9-4-2-8(3-5-9)6-12-10(7-13)11(14)15/h2-5,10,12-13H,6-7H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyCNXBQGYTGYFOFV-JTQLQIEISA-N
XLogP-0.37
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[(4-methylsulfonylphenyl)methylamino]propanamide
CID 61068703
N-[(4-methylsulfonylphenyl)methyl]butan-2-amine
CID 61068227
2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 47191115
(2S)-2-amino-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 78977442
magnesium bis((2S)-3-hydroxy-2-(4-methylsulfonylanilino)propanoate)
CID 175732361
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 104934935
2-[(4-methylsulfonylphenyl)methylamino]-N-propylpropanamide
CID 61068547
2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane
CID 145435767
N-butan-2-yl-2-[(4-methylsulfonylphenyl)methylamino]propanamide
CID 61066956
2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
CID 82364737
2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide
CID 107769398
(2R)-2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755904

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid (CID 175923700) is (2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid is CS(=O)(=O)c1ccc(CN[C@@H](CO)C(=O)O)cc1.
What is the InChIKey of (2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid?
The InChIKey is CNXBQGYTGYFOFV-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO5S/c1-18(16,17)9-4-2-8(3-5-9)6-12-10(7-13)11(14)15/h2-5,10,12-13H,6-7H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid?
(2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid has a molecular weight of 273.31 g/mol, XLogP of -0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 175923700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).