2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid

C12H17NO7S — CID 43245212

IUPAC2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)NC(CO)C(=O)O)cc1OC
InChIInChI=1S/C12H17NO7S/c1-7-4-9(19-2)10(20-3)5-11(7)21(17,18)13-8(6-14)12(15)16/h4-5,8,13-14H,6H2,1-3H3,(H,15,16)
InChIKeyCWKAXVQKFXVPTR-UHFFFAOYSA-N
MW319.34 g/mol
LogP-0.26
Rot. Bonds7

About 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid

2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid (PubChem CID 43245212) has the molecular formula C12H17NO7S and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
PubChem CID43245212
Molecular FormulaC12H17NO7S
Molecular Weight319.34 g/mol
Exact Mass319.07
IUPAC Name2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)NC(CO)C(=O)O)cc1OC
InChIInChI=1S/C12H17NO7S/c1-7-4-9(19-2)10(20-3)5-11(7)21(17,18)13-8(6-14)12(15)16/h4-5,8,13-14H,6H2,1-3H3,(H,15,16)
InChIKeyCWKAXVQKFXVPTR-UHFFFAOYSA-N
XLogP-0.26
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755913
(2R)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanoic acid
CID 80751486
(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660
(2R)-3-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 80750989
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]propanoic acid
CID 28544839
(2S)-2-[(4-acetamido-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 71387146
3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
CID 43238329
N-[2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]ethyl]acetamide
CID 35304540
2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43132336
3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid
CID 43081378
(2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61142027
(2R)-3-hydroxy-2-[(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 69117008

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid (CID 43245212) is 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid is COc1cc(C)c(S(=O)(=O)NC(CO)C(=O)O)cc1OC.
What is the InChIKey of 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid?
The InChIKey is CWKAXVQKFXVPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO7S/c1-7-4-9(19-2)10(20-3)5-11(7)21(17,18)13-8(6-14)12(15)16/h4-5,8,13-14H,6H2,1-3H3,(H,15,16).
What are the key properties of 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid?
2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid has a molecular weight of 319.34 g/mol, XLogP of -0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 43245212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).