2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid

C14H21NO4S — CID 60828140

IUPAC2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)S(=O)(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C14H21NO4S/c1-5-12(4)15(9-14(16)17)20(18,19)13-7-10(2)6-11(3)8-13/h6-8,12H,5,9H2,1-4H3,(H,16,17)
InChIKeyCGQRNZIOXCCEIL-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.18
Rot. Bonds6

About 2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid

2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid (PubChem CID 60828140) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid
PubChem CID60828140
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)S(=O)(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C14H21NO4S/c1-5-12(4)15(9-14(16)17)20(18,19)13-7-10(2)6-11(3)8-13/h6-8,12H,5,9H2,1-4H3,(H,16,17)
InChIKeyCGQRNZIOXCCEIL-UHFFFAOYSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 954208
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CID 780872
[Methyl-(toluene-4-sulfonyl)-amino]-acetic acid
CID 802555
N-cyclohexyl-N-[(4-methylphenyl)sulfonyl]glycine
CID 888726
(Butyl((4-methylphenyl)sulfonyl)amino)acetic acid
CID 4177985
N-Cycloheptyl-N-(4-methylbenzene-1-sulfonyl)glycine
CID 2095448
2-Methyl-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 53872403
N-ethyl-N-[(4-methylphenyl)sulfonyl]alanine
CID 4110219
N-Allyl-N-[(4-methylphenyl)sulfonyl]alanine
CID 40476420
2-methyl-2-(N-propyl-2-(trifluoromethyl)phenylsulfonamido)propionic acid
CID 71246977
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 88458375

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid (CID 60828140) is 2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid is CCC(C)N(CC(=O)O)S(=O)(=O)c1cc(C)cc(C)c1.
What is the InChIKey of 2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid?
The InChIKey is CGQRNZIOXCCEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-12(4)15(9-14(16)17)20(18,19)13-7-10(2)6-11(3)8-13/h6-8,12H,5,9H2,1-4H3,(H,16,17).
What are the key properties of 2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid?
2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid has a molecular weight of 299.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 60828140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).