3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid

C11H15NO5S — CID 81078841

IUPAC3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCOCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C11H15NO5S/c1-8-3-5-9(6-4-8)18(15,16)12-10(7-17-2)11(13)14/h3-6,10,12H,7H2,1-2H3,(H,13,14)
InChIKeyNAWSTJJWKMMBEI-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.37
Rot. Bonds6

About 3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid

3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 81078841) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID81078841
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCOCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C11H15NO5S/c1-8-3-5-9(6-4-8)18(15,16)12-10(7-17-2)11(13)14/h3-6,10,12H,7H2,1-2H3,(H,13,14)
InChIKeyNAWSTJJWKMMBEI-UHFFFAOYSA-N
XLogP0.37
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 81086028
2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid
CID 81078037
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
CID 10978432
(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 36688296
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 2298857
2-[(3-chlorophenyl)sulfonylamino]-3-methoxypropanoic acid
CID 81076518
2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-3-methoxypropanoic acid
CID 166224314
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 106185109

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 81078841) is 3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid is COCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is NAWSTJJWKMMBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-8-3-5-9(6-4-8)18(15,16)12-10(7-17-2)11(13)14/h3-6,10,12H,7H2,1-2H3,(H,13,14).
What are the key properties of 3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 273.31 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 81078841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).