2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid

C28H33NO8S — CID 73442819

IUPAC2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid
SMILESCOc1cc(OC)c(CCS(=O)(=O)Cc2ccc(OC)c(NC(Cc3ccccc3)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C28H33NO8S/c1-34-21-16-26(36-3)22(27(17-21)37-4)12-13-38(32,33)18-20-10-11-25(35-2)23(15-20)29-24(28(30)31)14-19-8-6-5-7-9-19/h5-11,15-17,24,29H,12-14,18H2,1-4H3,(H,30,31)
InChIKeyZYNDYVNREASBDG-UHFFFAOYSA-N
MW543.64 g/mol
LogP3.99
Rot. Bonds14

About 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid

2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid (PubChem CID 73442819) has the molecular formula C28H33NO8S and a molecular weight of 543.64 g/mol. Its IUPAC name is 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid
PubChem CID73442819
Molecular FormulaC28H33NO8S
Molecular Weight543.64 g/mol
Exact Mass543.19
IUPAC Name2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid
SMILESCOc1cc(OC)c(CCS(=O)(=O)Cc2ccc(OC)c(NC(Cc3ccccc3)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C28H33NO8S/c1-34-21-16-26(36-3)22(27(17-21)37-4)12-13-38(32,33)18-20-10-11-25(35-2)23(15-20)29-24(28(30)31)14-19-8-6-5-7-9-19/h5-11,15-17,24,29H,12-14,18H2,1-4H3,(H,30,31)
InChIKeyZYNDYVNREASBDG-UHFFFAOYSA-N
XLogP3.99
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[[2-hydroxy-2-(2,4,6-trimethoxyphenyl)ethyl]sulfonylmethyl]-2-methoxyanilino]propanoic acid
CID 66810451
methyl 3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 141372630
(2S)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 9115180
2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 116932024
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534632
methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate
CID 70685313
2-(2-methylsulfonylanilino)-3-phenylpropanoic acid
CID 70086717
N-(2,5-dimethoxyphenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 43871248
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 4679001
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 30143159
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 5126450
(2S)-3-(4-hydroxyphenyl)-2-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]propanoic acid
CID 155531206

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid?
The IUPAC name of 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid (CID 73442819) is 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid is COc1cc(OC)c(CCS(=O)(=O)Cc2ccc(OC)c(NC(Cc3ccccc3)C(=O)O)c2)c(OC)c1.
What is the InChIKey of 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid?
The InChIKey is ZYNDYVNREASBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO8S/c1-34-21-16-26(36-3)22(27(17-21)37-4)12-13-38(32,33)18-20-10-11-25(35-2)23(15-20)29-24(28(30)31)14-19-8-6-5-7-9-19/h5-11,15-17,24,29H,12-14,18H2,1-4H3,(H,30,31).
What are the key properties of 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid?
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid has a molecular weight of 543.64 g/mol, XLogP of 3.99, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethylsulfonylmethyl]anilino]-3-phenylpropanoic acid is sourced from PubChem (CID 73442819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).