2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid

C12H17NO8S — CID 126817438

IUPAC2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)S(=O)(=O)c1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C12H17NO8S/c1-8-9(12(16)20-3)6-11(21-8)22(17,18)13(4-5-19-2)7-10(14)15/h6H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyAJVNUYHKOAPDKH-UHFFFAOYSA-N
MW335.33 g/mol
LogP0.10
Rot. Bonds8

About 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid

2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid (PubChem CID 126817438) has the molecular formula C12H17NO8S and a molecular weight of 335.33 g/mol. Its IUPAC name is 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid
PubChem CID126817438
Molecular FormulaC12H17NO8S
Molecular Weight335.33 g/mol
Exact Mass335.07
IUPAC Name2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)S(=O)(=O)c1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C12H17NO8S/c1-8-9(12(16)20-3)6-11(21-8)22(17,18)13(4-5-19-2)7-10(14)15/h6H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyAJVNUYHKOAPDKH-UHFFFAOYSA-N
XLogP0.10
TPSA123.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]propanoic acid
CID 126803471
2-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]-methylamino]acetic acid
CID 119346496
(2R)-2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonylamino]butanoic acid
CID 167848056
methyl 5-(chlorosulfonylmethyl)-2-methylfuran-3-carboxylate
CID 62086161
methyl 2-methyl-5-[2-(propylamino)ethylsulfamoyl]furan-3-carboxylate
CID 120715852
2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]-propan-2-ylamino]acetic acid
CID 120518391
(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(5-phenylthiophen-3-yl)carbamic acid
CID 67299062
5-(dimethylsulfamoyl)-2-methylfuran-3-carboxylic acid
CID 2736868
4-methoxycarbonyl-5-methylfuran-2-carboxylic acid
CID 55212082
2-[(3-amino-2-pyridinyl)sulfonyl-(2-methoxyethyl)amino]acetic acid
CID 166400276
3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
CID 43774846
methyl 5-[2-(4-aminophenyl)ethylsulfamoyl]-2-methylfuran-3-carboxylate
CID 120715512

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid (CID 126817438) is 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)S(=O)(=O)c1cc(C(=O)OC)c(C)o1.
What is the InChIKey of 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid?
The InChIKey is AJVNUYHKOAPDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO8S/c1-8-9(12(16)20-3)6-11(21-8)22(17,18)13(4-5-19-2)7-10(14)15/h6H,4-5,7H2,1-3H3,(H,14,15).
What are the key properties of 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid?
2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid has a molecular weight of 335.33 g/mol, XLogP of 0.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 126817438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).