2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid

C35H37NO3S — CID 170716843

IUPAC2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid
SMILESCc1cccc(COc2ccccc2CN(CCC(C(=O)O)C(C)C)Cc2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C35H37NO3S/c1-24(2)29(35(37)38)18-19-36(22-28-13-9-15-31-30-14-5-7-17-33(30)40-34(28)31)21-27-12-4-6-16-32(27)39-23-26-11-8-10-25(3)20-26/h4-17,20,24,29H,18-19,21-23H2,1-3H3,(H,37,38)
InChIKeyNOXMVXMHSIHIPM-UHFFFAOYSA-N
MW551.75 g/mol
LogP8.69
Rot. Bonds12

About 2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid

2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid (PubChem CID 170716843) has the molecular formula C35H37NO3S and a molecular weight of 551.75 g/mol. Its IUPAC name is 2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid
PubChem CID170716843
Molecular FormulaC35H37NO3S
Molecular Weight551.75 g/mol
Exact Mass551.25
IUPAC Name2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid
SMILESCc1cccc(COc2ccccc2CN(CCC(C(=O)O)C(C)C)Cc2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C35H37NO3S/c1-24(2)29(35(37)38)18-19-36(22-28-13-9-15-31-30-14-5-7-17-33(30)40-34(28)31)21-27-12-4-6-16-32(27)39-23-26-11-8-10-25(3)20-26/h4-17,20,24,29H,18-19,21-23H2,1-3H3,(H,37,38)
InChIKeyNOXMVXMHSIHIPM-UHFFFAOYSA-N
XLogP8.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid?
The IUPAC name of 2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid (CID 170716843) is 2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid is Cc1cccc(COc2ccccc2CN(CCC(C(=O)O)C(C)C)Cc2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid?
The InChIKey is NOXMVXMHSIHIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO3S/c1-24(2)29(35(37)38)18-19-36(22-28-13-9-15-31-30-14-5-7-17-33(30)40-34(28)31)21-27-12-4-6-16-32(27)39-23-26-11-8-10-25(3)20-26/h4-17,20,24,29H,18-19,21-23H2,1-3H3,(H,37,38).
What are the key properties of 2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid?
2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid has a molecular weight of 551.75 g/mol, XLogP of 8.69, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid is sourced from PubChem (CID 170716843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).