methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate

C22H19NO9 — CID 102330547

IUPACmethyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate
SMILESCOC(=O)[C@H]([C@@H](O)c1ccc(OC(C)=O)c(OC(C)=O)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19NO9/c1-11(24)31-16-9-8-13(10-17(16)32-12(2)25)19(26)18(22(29)30-3)23-20(27)14-6-4-5-7-15(14)21(23)28/h4-10,18-19,26H,1-3H3/t18-,19-/m0/s1
InChIKeyMENLPYIFQVZSOS-OALUTQOASA-N
MW441.39 g/mol
LogP1.41
Rot. Bonds6

About methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate

methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate (PubChem CID 102330547) has the molecular formula C22H19NO9 and a molecular weight of 441.39 g/mol. Its IUPAC name is methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate
PubChem CID102330547
Molecular FormulaC22H19NO9
Molecular Weight441.39 g/mol
Exact Mass441.11
IUPAC Namemethyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate
SMILESCOC(=O)[C@H]([C@@H](O)c1ccc(OC(C)=O)c(OC(C)=O)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19NO9/c1-11(24)31-16-9-8-13(10-17(16)32-12(2)25)19(26)18(22(29)30-3)23-20(27)14-6-4-5-7-15(14)21(23)28/h4-10,18-19,26H,1-3H3/t18-,19-/m0/s1
InChIKeyMENLPYIFQVZSOS-OALUTQOASA-N
XLogP1.41
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate?
The IUPAC name of methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate (CID 102330547) is methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate?
The canonical SMILES for methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate is COC(=O)[C@H]([C@@H](O)c1ccc(OC(C)=O)c(OC(C)=O)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate?
The InChIKey is MENLPYIFQVZSOS-OALUTQOASA-N. The full InChI is InChI=1S/C22H19NO9/c1-11(24)31-16-9-8-13(10-17(16)32-12(2)25)19(26)18(22(29)30-3)23-20(27)14-6-4-5-7-15(14)21(23)28/h4-10,18-19,26H,1-3H3/t18-,19-/m0/s1.
What are the key properties of methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate?
methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate has a molecular weight of 441.39 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(3,4-diacetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoate is sourced from PubChem (CID 102330547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).