3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid

C11H15NO8S — CID 126803471

IUPAC3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid
SMILESCOCC(NS(=O)(=O)c1cc(C(=O)OC)c(C)o1)C(=O)O
InChIInChI=1S/C11H15NO8S/c1-6-7(11(15)19-3)4-9(20-6)21(16,17)12-8(5-18-2)10(13)14/h4,8,12H,5H2,1-3H3,(H,13,14)
InChIKeySAXRJTDUKLUXPU-UHFFFAOYSA-N
MW321.31 g/mol
LogP-0.25
Rot. Bonds7

About 3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid

3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid (PubChem CID 126803471) has the molecular formula C11H15NO8S and a molecular weight of 321.31 g/mol. Its IUPAC name is 3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid
PubChem CID126803471
Molecular FormulaC11H15NO8S
Molecular Weight321.31 g/mol
Exact Mass321.05
IUPAC Name3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid
SMILESCOCC(NS(=O)(=O)c1cc(C(=O)OC)c(C)o1)C(=O)O
InChIInChI=1S/C11H15NO8S/c1-6-7(11(15)19-3)4-9(20-6)21(16,17)12-8(5-18-2)10(13)14/h4,8,12H,5H2,1-3H3,(H,13,14)
InChIKeySAXRJTDUKLUXPU-UHFFFAOYSA-N
XLogP-0.25
TPSA132.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]butanoic acid
CID 167848056
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid
CID 126817438
methyl 2-methyl-5-[2-(propylamino)ethylsulfamoyl]furan-3-carboxylate
CID 120715852
2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid
CID 81078037
2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-3-methoxypropanoic acid
CID 166224314
methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate
CID 62086161
2-[(3-chlorophenyl)sulfonylamino]-3-methoxypropanoic acid
CID 81076518
methyl 5-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoyl]-2-methylfuran-3-carboxylate;hydrochloride
CID 119976049
methyl 5-[2-(4-aminophenyl)ethylsulfamoyl]-2-methylfuran-3-carboxylate
CID 120715512
3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 81086028
4-methoxycarbonyl-5-methylfuran-2-carboxylic acid
CID 55212082

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid (CID 126803471) is 3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid is COCC(NS(=O)(=O)c1cc(C(=O)OC)c(C)o1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid?
The InChIKey is SAXRJTDUKLUXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO8S/c1-6-7(11(15)19-3)4-9(20-6)21(16,17)12-8(5-18-2)10(13)14/h4,8,12H,5H2,1-3H3,(H,13,14).
What are the key properties of 3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid?
3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid has a molecular weight of 321.31 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 126803471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).