3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid

C15H23NO4S — CID 60829315

IUPAC3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(C)c(S(=O)(=O)N(CCC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H23NO4S/c1-11-6-7-12(2)13(10-11)21(19,20)16(15(3,4)5)9-8-14(17)18/h6-7,10H,8-9H2,1-5H3,(H,17,18)
InChIKeyHZJFALPWGBEKEH-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.57
Rot. Bonds5

About 3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid

3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 60829315) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid
PubChem CID60829315
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(C)c(S(=O)(=O)N(CCC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H23NO4S/c1-11-6-7-12(2)13(10-11)21(19,20)16(15(3,4)5)9-8-14(17)18/h6-7,10H,8-9H2,1-5H3,(H,17,18)
InChIKeyHZJFALPWGBEKEH-UHFFFAOYSA-N
XLogP2.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid (CID 60829315) is 3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid is Cc1ccc(C)c(S(=O)(=O)N(CCC(=O)O)C(C)(C)C)c1.
What is the InChIKey of 3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is HZJFALPWGBEKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-11-6-7-12(2)13(10-11)21(19,20)16(15(3,4)5)9-8-14(17)18/h6-7,10H,8-9H2,1-5H3,(H,17,18).
What are the key properties of 3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid?
3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 60829315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).