2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid

C14H21NO4S — CID 122068003

IUPAC2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid
SMILESCc1ccc(CS(=O)(=O)NC(C(=O)O)C(C)C)cc1C
InChIInChI=1S/C14H21NO4S/c1-9(2)13(14(16)17)15-20(18,19)8-12-6-5-10(3)11(4)7-12/h5-7,9,13,15H,8H2,1-4H3,(H,16,17)
InChIKeyUHTYSTIJNBETAE-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.83
Rot. Bonds6

About 2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid

2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid (PubChem CID 122068003) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid
PubChem CID122068003
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid
SMILESCc1ccc(CS(=O)(=O)NC(C(=O)O)C(C)C)cc1C
InChIInChI=1S/C14H21NO4S/c1-9(2)13(14(16)17)15-20(18,19)8-12-6-5-10(3)11(4)7-12/h5-7,9,13,15H,8H2,1-4H3,(H,16,17)
InChIKeyUHTYSTIJNBETAE-UHFFFAOYSA-N
XLogP1.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122067921
2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122067840
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 60657023
(2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid
CID 167770386
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
2-[(3,4-dimethylphenyl)methylamino]propanoic acid
CID 61499358
3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid
CID 43169463
(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate
CID 43410348
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid (CID 122068003) is 2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid is Cc1ccc(CS(=O)(=O)NC(C(=O)O)C(C)C)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid?
The InChIKey is UHTYSTIJNBETAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-9(2)13(14(16)17)15-20(18,19)8-12-6-5-10(3)11(4)7-12/h5-7,9,13,15H,8H2,1-4H3,(H,16,17).
What are the key properties of 2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid?
2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid has a molecular weight of 299.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122068003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).