3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid

C14H21NO5S — CID 104936753

IUPAC3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C14H21NO5S/c1-14(2,3)10-5-7-11(8-6-10)21(18,19)15-9-12(20-4)13(16)17/h5-8,12,15H,9H2,1-4H3,(H,16,17)
InChIKeyNIVIMZHELITHKN-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.36
Rot. Bonds6

About 3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid

3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid (PubChem CID 104936753) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid
PubChem CID104936753
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C14H21NO5S/c1-14(2,3)10-5-7-11(8-6-10)21(18,19)15-9-12(20-4)13(16)17/h5-8,12,15H,9H2,1-4H3,(H,16,17)
InChIKeyNIVIMZHELITHKN-UHFFFAOYSA-N
XLogP1.36
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936683
2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid
CID 104936715
2-methoxy-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 104936834
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid
CID 104936736
3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108273
N-(2-aminopropyl)-4-tert-butylbenzenesulfonamide
CID 63733559
3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936827
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108278
3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108260
3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936858
3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936690
4-tert-butyl-N-(2-methoxy-2-thiophen-3-ylethyl)benzenesulfonamide
CID 90584060

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid (CID 104936753) is 3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid is COC(CNS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid?
The InChIKey is NIVIMZHELITHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-14(2,3)10-5-7-11(8-6-10)21(18,19)15-9-12(20-4)13(16)17/h5-8,12,15H,9H2,1-4H3,(H,16,17).
What are the key properties of 3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid?
3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 104936753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).