(2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid

C12H17NO5S — CID 98026813

IUPAC(2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
SMILESCOc1cc(C)cc(C)c1S(=O)(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C12H17NO5S/c1-7-5-8(2)11(10(6-7)18-4)19(16,17)13-9(3)12(14)15/h5-6,9,13H,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeyVXQFFEGFCSOSBE-VIFPVBQESA-N
MW287.34 g/mol
LogP1.06
Rot. Bonds5

About (2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid

(2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 98026813) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is (2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
PubChem CID98026813
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name(2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
SMILESCOc1cc(C)cc(C)c1S(=O)(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C12H17NO5S/c1-7-5-8(2)11(10(6-7)18-4)19(16,17)13-9(3)12(14)15/h5-6,9,13H,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeyVXQFFEGFCSOSBE-VIFPVBQESA-N
XLogP1.06
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026814
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43169502
2-methoxy-4,6-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 110759544
3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
CID 43468075
2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 120558104
N-(2-amino-1-cyclopentylethyl)-2-methoxy-4,6-dimethylbenzenesulfonamide
CID 120713602
N-(2,4,6-trimethylphenyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43890284
N-cyclopropyl-2-methoxy-4,6-dimethylbenzenesulfonamide
CID 110759510
(2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid
CID 104935314
N-[1-(2-methoxyphenyl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 43874177
2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
CID 10829415

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid (CID 98026813) is (2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid is COc1cc(C)cc(C)c1S(=O)(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is VXQFFEGFCSOSBE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO5S/c1-7-5-8(2)11(10(6-7)18-4)19(16,17)13-9(3)12(14)15/h5-6,9,13H,1-4H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid?
(2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 98026813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).