4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid

C13H17NO6S — CID 80537799

IUPAC4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCC(C)C(=O)O)cc1
InChIInChI=1S/C13H17NO6S/c1-9(12(15)16)7-8-14-21(18,19)11-5-3-10(4-6-11)13(17)20-2/h3-6,9,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyXQSYRTZZBQQCQI-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.86
Rot. Bonds7

About 4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid

4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid (PubChem CID 80537799) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
PubChem CID80537799
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCC(C)C(=O)O)cc1
InChIInChI=1S/C13H17NO6S/c1-9(12(15)16)7-8-14-21(18,19)11-5-3-10(4-6-11)13(17)20-2/h3-6,9,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyXQSYRTZZBQQCQI-UHFFFAOYSA-N
XLogP0.86
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540255
4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540438
4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid
CID 80540330
methyl 4-(4-hydroxybutylsulfamoyl)benzoate
CID 106844012
2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 119142039
methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate
CID 115302902
ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride
CID 119972640
methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate
CID 103834428
4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540369
3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 54144139
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
(2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934017

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid (CID 80537799) is 4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid is COC(=O)c1ccc(S(=O)(=O)NCCC(C)C(=O)O)cc1.
What is the InChIKey of 4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid?
The InChIKey is XQSYRTZZBQQCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-9(12(15)16)7-8-14-21(18,19)11-5-3-10(4-6-11)13(17)20-2/h3-6,9,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid?
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80537799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).