2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid

C27H29NO4S — CID 58148939

IUPAC2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)CSc1ccccc1
InChIInChI=1S/C27H29NO4S/c1-4-28(26(29)18-33-22-8-6-5-7-9-22)17-21-14-19(2)10-12-23(21)24-15-20(16-27(30)31)11-13-25(24)32-3/h5-15H,4,16-18H2,1-3H3,(H,30,31)
InChIKeyMZVIRMKWWXJDKJ-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.44
Rot. Bonds10

About 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid (PubChem CID 58148939) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
PubChem CID58148939
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Name2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)CSc1ccccc1
InChIInChI=1S/C27H29NO4S/c1-4-28(26(29)18-33-22-8-6-5-7-9-22)17-21-14-19(2)10-12-23(21)24-15-20(16-27(30)31)11-13-25(24)32-3/h5-15H,4,16-18H2,1-3H3,(H,30,31)
InChIKeyMZVIRMKWWXJDKJ-UHFFFAOYSA-N
XLogP5.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid (CID 58148939) is 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid is CCN(Cc1cc(C)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)CSc1ccccc1.
What is the InChIKey of 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is MZVIRMKWWXJDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-4-28(26(29)18-33-22-8-6-5-7-9-22)17-21-14-19(2)10-12-23(21)24-15-20(16-27(30)31)11-13-25(24)32-3/h5-15H,4,16-18H2,1-3H3,(H,30,31).
What are the key properties of 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 463.60 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 58148939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).