(2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid

C13H19NO6S — CID 104935314

IUPAC(2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O)c(C)c1
InChIInChI=1S/C13H19NO6S/c1-7-5-10(20-4)6-8(2)12(7)21(18,19)14-11(9(3)15)13(16)17/h5-6,9,11,14-15H,1-4H3,(H,16,17)/t9-,11+/m1/s1
InChIKeyOQXRRAXLGKLEHL-KOLCDFICSA-N
MW317.36 g/mol
LogP0.42
Rot. Bonds6

About (2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid

(2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid (PubChem CID 104935314) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid
PubChem CID104935314
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name(2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O)c(C)c1
InChIInChI=1S/C13H19NO6S/c1-7-5-10(20-4)6-8(2)12(7)21(18,19)14-11(9(3)15)13(16)17/h5-6,9,11,14-15H,1-4H3,(H,16,17)/t9-,11+/m1/s1
InChIKeyOQXRRAXLGKLEHL-KOLCDFICSA-N
XLogP0.42
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid with MolForge

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Related Compounds

2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43169502
methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 43624281
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 107326444
4-methoxy-2,6-dimethyl-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzenesulfonamide
CID 110348830
(2S,3R)-2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828747
(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 14100896
4-methoxy-2,6-dimethyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 94143773
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
(2R)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026814
(2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026813
(2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 2104038
4-methoxy-2,6-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 133166471

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid (CID 104935314) is (2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid is COc1cc(C)c(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O)c(C)c1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid?
The InChIKey is OQXRRAXLGKLEHL-KOLCDFICSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-7-5-10(20-4)6-8(2)12(7)21(18,19)14-11(9(3)15)13(16)17/h5-6,9,11,14-15H,1-4H3,(H,16,17)/t9-,11+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid?
(2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 104935314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).