2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C15H22N2O5S — CID 122067792

IUPAC2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCCN(C)C(=O)c1cccc(S(=O)(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C15H22N2O5S/c1-5-17(4)14(18)11-7-6-8-12(9-11)23(21,22)16-13(10(2)3)15(19)20/h6-10,13,16H,5H2,1-4H3,(H,19,20)
InChIKeyOTDKQIYBXVYJFY-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.17
Rot. Bonds7

About 2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid

2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 122067792) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID122067792
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCCN(C)C(=O)c1cccc(S(=O)(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C15H22N2O5S/c1-5-17(4)14(18)11-7-6-8-12(9-11)23(21,22)16-13(10(2)3)15(19)20/h6-10,13,16H,5H2,1-4H3,(H,19,20)
InChIKeyOTDKQIYBXVYJFY-UHFFFAOYSA-N
XLogP1.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 3476550
(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29276801
N-benzyl-3-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 109062895
N-ethyl-N-methyl-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 134023630
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
N-(2-anilino-2-oxoethyl)-N-methyl-3-(propan-2-ylsulfamoyl)benzamide
CID 46415007
2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid
CID 119211823
2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 103110430
N-ethyl-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 134063264
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 26619244
2-[(3-acetylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 43080124

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 122067792) is 2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CCN(C)C(=O)c1cccc(S(=O)(=O)NC(C(=O)O)C(C)C)c1.
What is the InChIKey of 2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is OTDKQIYBXVYJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-5-17(4)14(18)11-7-6-8-12(9-11)23(21,22)16-13(10(2)3)15(19)20/h6-10,13,16H,5H2,1-4H3,(H,19,20).
What are the key properties of 2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 342.42 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122067792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).