2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid

C14H19NO6S — CID 122067850

IUPAC2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCCOC(=O)c1ccccc1S(=O)(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H19NO6S/c1-4-21-14(18)10-7-5-6-8-11(10)22(19,20)15-12(9(2)3)13(16)17/h5-9,12,15H,4H2,1-3H3,(H,16,17)
InChIKeyXBRUUXRTHSHHJU-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.25
Rot. Bonds7

About 2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid

2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 122067850) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID122067850
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCCOC(=O)c1ccccc1S(=O)(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H19NO6S/c1-4-21-14(18)10-7-5-6-8-11(10)22(19,20)15-12(9(2)3)13(16)17/h5-9,12,15H,4H2,1-3H3,(H,16,17)
InChIKeyXBRUUXRTHSHHJU-UHFFFAOYSA-N
XLogP1.25
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(ethylsulfamoyl)benzoate
CID 18338374
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
ethyl 2-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate
CID 12634204
2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid
CID 122067773
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010898
(2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid
CID 134149212
(2S)-2-[(2,3-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 61137287
methyl 2-(pentan-2-ylsulfamoyl)benzoate
CID 3778336
(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 119126274
2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122067804

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid (CID 122067850) is 2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid is CCOC(=O)c1ccccc1S(=O)(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is XBRUUXRTHSHHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-4-21-14(18)10-7-5-6-8-11(10)22(19,20)15-12(9(2)3)13(16)17/h5-9,12,15H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid?
2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 329.37 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122067850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).