3-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid

C19H23NO4S — CID 4549587

IUPAC3-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H23NO4S/c1-19(2,3)15-9-11-16(12-10-15)25(23,24)20-17(13-18(21)22)14-7-5-4-6-8-14/h4-12,17,20H,13H2,1-3H3,(H,21,22)
InChIKeyWPRMTFRRWGVAEV-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.48
Rot. Bonds6

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

3-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 4549587) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID4549587
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name3-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H23NO4S/c1-19(2,3)15-9-11-16(12-10-15)25(23,24)20-17(13-18(21)22)14-7-5-4-6-8-14/h4-12,17,20H,13H2,1-3H3,(H,21,22)
InChIKeyWPRMTFRRWGVAEV-UHFFFAOYSA-N
XLogP3.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid (CID 4549587) is 3-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid is CC(C)(C)c1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is WPRMTFRRWGVAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-19(2,3)15-9-11-16(12-10-15)25(23,24)20-17(13-18(21)22)14-7-5-4-6-8-14/h4-12,17,20H,13H2,1-3H3,(H,21,22).
What are the key properties of 3-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid?
3-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 361.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 4549587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).