(2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid

C13H19NO5S — CID 167770386

IUPAC(2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid
SMILESCc1cccc(C)c1CS(=O)(=O)N[C@H](C(=O)O)[C@H](C)O
InChIInChI=1S/C13H19NO5S/c1-8-5-4-6-9(2)11(8)7-20(18,19)14-12(10(3)15)13(16)17/h4-6,10,12,14-15H,7H2,1-3H3,(H,16,17)/t10-,12-/m0/s1
InChIKeyOGNWYLWSSKUSPF-JQWIXIFHSA-N
MW301.36 g/mol
LogP0.56
Rot. Bonds6

About (2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid

(2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid (PubChem CID 167770386) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is (2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid
PubChem CID167770386
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name(2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid
SMILESCc1cccc(C)c1CS(=O)(=O)N[C@H](C(=O)O)[C@H](C)O
InChIInChI=1S/C13H19NO5S/c1-8-5-4-6-9(2)11(8)7-20(18,19)14-12(10(3)15)13(16)17/h4-6,10,12,14-15H,7H2,1-3H3,(H,16,17)/t10-,12-/m0/s1
InChIKeyOGNWYLWSSKUSPF-JQWIXIFHSA-N
XLogP0.56
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 11748178
(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 10891492
2-(ethylsulfonylamino)-3-hydroxybutanoic acid
CID 16776843
(2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid
CID 104965161
(2R,3S)-2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-3-hydroxybutanoic acid
CID 166242064
2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122068003
(2S,3R)-3-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanoic acid
CID 104935336
(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 104965164
2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122067840
2-[4-[[(2,6-dimethylphenyl)methylsulfonylamino]methyl]phenyl]acetic acid
CID 167851701
(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828771
(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 14100896

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid (CID 167770386) is (2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid is Cc1cccc(C)c1CS(=O)(=O)N[C@H](C(=O)O)[C@H](C)O.
What is the InChIKey of (2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid?
The InChIKey is OGNWYLWSSKUSPF-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-8-5-4-6-9(2)11(8)7-20(18,19)14-12(10(3)15)13(16)17/h4-6,10,12,14-15H,7H2,1-3H3,(H,16,17)/t10-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid?
(2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 167770386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).