2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C26H35NO5S — CID 46174491

IUPAC2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)N[C@@H]2CCCc3c(OCC(=O)O)cccc32)c1
InChIInChI=1S/C26H35NO5S/c1-25(2,3)17-13-18(26(4,5)6)15-19(14-17)33(30,31)27-22-11-7-10-21-20(22)9-8-12-23(21)32-16-24(28)29/h8-9,12-15,22,27H,7,10-11,16H2,1-6H3,(H,28,29)/t22-/m1/s1
InChIKeyYFLABNMSQKLEBP-JOCHJYFZSA-N
MW473.64 g/mol
LogP5.10
Rot. Bonds6

About 2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 46174491) has the molecular formula C26H35NO5S and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID46174491
Molecular FormulaC26H35NO5S
Molecular Weight473.64 g/mol
Exact Mass473.22
IUPAC Name2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)N[C@@H]2CCCc3c(OCC(=O)O)cccc32)c1
InChIInChI=1S/C26H35NO5S/c1-25(2,3)17-13-18(26(4,5)6)15-19(14-17)33(30,31)27-22-11-7-10-21-20(22)9-8-12-23(21)32-16-24(28)29/h8-9,12-15,22,27H,7,10-11,16H2,1-6H3,(H,28,29)/t22-/m1/s1
InChIKeyYFLABNMSQKLEBP-JOCHJYFZSA-N
XLogP5.10
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 46174491) is 2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)N[C@@H]2CCCc3c(OCC(=O)O)cccc32)c1.
What is the InChIKey of 2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is YFLABNMSQKLEBP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H35NO5S/c1-25(2,3)17-13-18(26(4,5)6)15-19(14-17)33(30,31)27-22-11-7-10-21-20(22)9-8-12-23(21)32-16-24(28)29/h8-9,12-15,22,27H,7,10-11,16H2,1-6H3,(H,28,29)/t22-/m1/s1.
What are the key properties of 2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 473.64 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 46174491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).