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

C11H15NO5S — CID 171777382

IUPAC(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid
SMILESCS(=O)(=O)c1ccc([C@H](O)[C@H](N)CC(=O)O)cc1
InChIInChI=1S/C11H15NO5S/c1-18(16,17)8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-5,9,11,15H,6,12H2,1H3,(H,13,14)/t9-,11+/m1/s1
InChIKeyVUNLLCCQWBIRON-KOLCDFICSA-N
MW273.31 g/mol
LogP-0.07
Rot. Bonds5

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

(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid (PubChem CID 171777382) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid
PubChem CID171777382
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid
SMILESCS(=O)(=O)c1ccc([C@H](O)[C@H](N)CC(=O)O)cc1
InChIInChI=1S/C11H15NO5S/c1-18(16,17)8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-5,9,11,15H,6,12H2,1H3,(H,13,14)/t9-,11+/m1/s1
InChIKeyVUNLLCCQWBIRON-KOLCDFICSA-N
XLogP-0.07
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol
CID 12936087
(2S)-2-amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69143338
(2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid
CID 67747060
3-amino-4-(4-bromophenyl)-4-hydroxybutanoic acid
CID 82347872
3-amino-4-[1-(4-methylsulfonylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896729
amino-(4-methylsulfonylphenyl)methanol
CID 116939660
(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
CID 96664934
[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid
CID 175773285
2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol
CID 115821895
3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 67328334
(1R,2S)-3-fluoro-2-methyl-1-(4-methylsulfonylphenyl)propan-1-ol
CID 59667462
(1R)-2-amino-3-fluoro-1-[4-(methylsulfonimidoyl)phenyl]propan-1-ol
CID 134222109

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid?
The IUPAC name of (3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid (CID 171777382) is (3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid?
The canonical SMILES for (3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid is CS(=O)(=O)c1ccc([C@H](O)[C@H](N)CC(=O)O)cc1.
What is the InChIKey of (3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid?
The InChIKey is VUNLLCCQWBIRON-KOLCDFICSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-18(16,17)8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-5,9,11,15H,6,12H2,1H3,(H,13,14)/t9-,11+/m1/s1.
What are the key properties of (3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid?
(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid has a molecular weight of 273.31 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid is sourced from PubChem (CID 171777382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).