methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate

C13H19NO6S — CID 43624281

IUPACmethyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(CO)NS(=O)(=O)c1c(C)cc(OC)cc1C
InChIInChI=1S/C13H19NO6S/c1-8-5-10(19-3)6-9(2)12(8)21(17,18)14-11(7-15)13(16)20-4/h5-6,11,14-15H,7H2,1-4H3
InChIKeyKJMFMDVPGBYTCW-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.12
Rot. Bonds6

About methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate

methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 43624281) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate
PubChem CID43624281
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Namemethyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(CO)NS(=O)(=O)c1c(C)cc(OC)cc1C
InChIInChI=1S/C13H19NO6S/c1-8-5-10(19-3)6-9(2)12(8)21(17,18)14-11(7-15)13(16)20-4/h5-6,11,14-15H,7H2,1-4H3
InChIKeyKJMFMDVPGBYTCW-UHFFFAOYSA-N
XLogP0.12
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43169502
3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102747994
methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
CID 7371416
(2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid
CID 104935314
methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate
CID 18660422
methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate
CID 103916486
N-(5-hydroxy-4-methylpentyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 103858918
tert-butyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3-methylbenzoate
CID 54114228
N-(4-hydroxy-2-methylbutyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 66108014
methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate
CID 43624311
3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
CID 43238329
methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate (CID 43624281) is methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate is COC(=O)C(CO)NS(=O)(=O)c1c(C)cc(OC)cc1C.
What is the InChIKey of methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is KJMFMDVPGBYTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-8-5-10(19-3)6-9(2)12(8)21(17,18)14-11(7-15)13(16)20-4/h5-6,11,14-15H,7H2,1-4H3.
What are the key properties of methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate?
methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 317.36 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 43624281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).