2-methyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]propanoic acid

C25H33NO4S — CID 155439709

IUPAC2-methyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]propanoic acid
SMILESCc1cc2c(cc1S(=O)(=O)Nc1ccc(C(C)(C)C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H33NO4S/c1-16-14-19-20(24(4,5)13-12-23(19,2)3)15-21(16)31(29,30)26-18-10-8-17(9-11-18)25(6,7)22(27)28/h8-11,14-15,26H,12-13H2,1-7H3,(H,27,28)
InChIKeyUHZPCSOSOBBICN-UHFFFAOYSA-N
MW443.61 g/mol
LogP5.51
Rot. Bonds5

About 2-methyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]propanoic acid

2-methyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]propanoic acid (PubChem CID 155439709) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-methyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]propanoic acid
PubChem CID155439709
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name2-methyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]propanoic acid
SMILESCc1cc2c(cc1S(=O)(=O)Nc1ccc(C(C)(C)C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H33NO4S/c1-16-14-19-20(24(4,5)13-12-23(19,2)3)15-21(16)31(29,30)26-18-10-8-17(9-11-18)25(6,7)22(27)28/h8-11,14-15,26H,12-13H2,1-7H3,(H,27,28)
InChIKeyUHZPCSOSOBBICN-UHFFFAOYSA-N
XLogP5.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]propanoic acid (CID 155439709) is 2-methyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]propanoic acid is Cc1cc2c(cc1S(=O)(=O)Nc1ccc(C(C)(C)C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-methyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]propanoic acid?
The InChIKey is UHZPCSOSOBBICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-16-14-19-20(24(4,5)13-12-23(19,2)3)15-21(16)31(29,30)26-18-10-8-17(9-11-18)25(6,7)22(27)28/h8-11,14-15,26H,12-13H2,1-7H3,(H,27,28).
What are the key properties of 2-methyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]propanoic acid?
2-methyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]propanoic acid has a molecular weight of 443.61 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 155439709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).