(2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid

C10H13NO5S — CID 67747060

IUPAC(2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@H](N)C(=O)O)cc1
InChIInChI=1S/C10H13NO5S/c1-17(15,16)7-4-2-6(3-5-7)9(12)8(11)10(13)14/h2-5,8-9,12H,11H2,1H3,(H,13,14)/t8-,9+/m0/s1
InChIKeyOTAAFSSMHIARNW-DTWKUNHWSA-N
MW259.28 g/mol
LogP-0.46
Rot. Bonds4

About (2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid

(2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid (PubChem CID 67747060) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid
PubChem CID67747060
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name(2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@H](N)C(=O)O)cc1
InChIInChI=1S/C10H13NO5S/c1-17(15,16)7-4-2-6(3-5-7)9(12)8(11)10(13)14/h2-5,8-9,12H,11H2,1H3,(H,13,14)/t8-,9+/m0/s1
InChIKeyOTAAFSSMHIARNW-DTWKUNHWSA-N
XLogP-0.46
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid
CID 171777382
2-amino-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 66205949
amino-(4-methylsulfonylphenyl)methanol
CID 116939660
(2S)-2-amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69143338
(1R,2S)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol
CID 12936087
2-amino-3-hydroxy-3-phenylpropanoic acid
CID 66621998
(2S,3R)-2-amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10965805
2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol
CID 115821895
(1R,2S)-3-fluoro-2-methyl-1-(4-methylsulfonylphenyl)propan-1-ol
CID 59667462
[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid
CID 175773285
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid (CID 67747060) is (2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1ccc([C@@H](O)[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid?
The InChIKey is OTAAFSSMHIARNW-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-17(15,16)7-4-2-6(3-5-7)9(12)8(11)10(13)14/h2-5,8-9,12H,11H2,1H3,(H,13,14)/t8-,9+/m0/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid?
(2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid has a molecular weight of 259.28 g/mol, XLogP of -0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 67747060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).