methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-(4-hydroxy-3-methoxyphenyl)acetate

C20H18N2O7 — CID 4681384

IUPACmethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-(4-hydroxy-3-methoxyphenyl)acetate
SMILESCOC(=O)C(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(O)c(OC)c1
InChIInChI=1S/C20H18N2O7/c1-28-15-9-11(7-8-14(15)23)17(20(27)29-2)21-16(24)10-22-18(25)12-5-3-4-6-13(12)19(22)26/h3-9,17,23H,10H2,1-2H3,(H,21,24)
InChIKeyVAZSQCCEFCRDLO-UHFFFAOYSA-N
MW398.37 g/mol
LogP1.03
Rot. Bonds6

About methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-(4-hydroxy-3-methoxyphenyl)acetate

methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-(4-hydroxy-3-methoxyphenyl)acetate (PubChem CID 4681384) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-(4-hydroxy-3-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-(4-hydroxy-3-methoxyphenyl)acetate
PubChem CID4681384
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Namemethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-(4-hydroxy-3-methoxyphenyl)acetate
SMILESCOC(=O)C(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(O)c(OC)c1
InChIInChI=1S/C20H18N2O7/c1-28-15-9-11(7-8-14(15)23)17(20(27)29-2)21-16(24)10-22-18(25)12-5-3-4-6-13(12)19(22)26/h3-9,17,23H,10H2,1-2H3,(H,21,24)
InChIKeyVAZSQCCEFCRDLO-UHFFFAOYSA-N
XLogP1.03
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-Benzamido-3-(1,3-benzodioxol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 2914567
(R)-4-(5,7-Dioxo-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-2-[(S)-3-methyl-1-((S)-1-methylcarbamoyl-2-phenyl-ethylcarbamoyl)-butylamino]-butyric acid
CID 10325620
(R)-4-(1,3-Dioxo-5-propoxy-1,3-dihydro-isoindol-2-yl)-2-[(S)-3-methyl-1-((S)-1-methylcarbamoyl-2-phenyl-ethylcarbamoyl)-butylamino]-butyric acid
CID 10438212
1-[5-Benzoylamino-6-(3,4-dimethoxy-phenyl)-4-oxo-hexanoyl]-pyrrolidine-2-carboxylic acid
CID 44384897
3-(3,4-dimethoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3569592
Cambridge id 6808690
CID 2914763
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)-3-oxoisoindoline-1-carboxamide
CID 4120603
N-(sec-butyl)-2-(4-ethoxy-3-methoxybenzyl)-3-oxoisoindoline-1-carboxamide
CID 16002543
Ethyl 2-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)-3-(3,4,5-trimethoxyphenyl)propanamido]acetate
CID 16022284
2-(1,3-Dioxoisoindol-2-yl)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 16288456
(2S,4S)-4-(3,4,5-trimethoxybenzamido)-1-acetylpyrrolidine-2-carboxylic acid
CID 25147154
(S)-methyl 2-(2-((S)-2,6-dioxo-3-(3,4,5-trimethoxybenzamido)piperidin-1-yl)acetamido)-3-(4-hydroxyphenyl)propanoate
CID 44439992

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-(4-hydroxy-3-methoxyphenyl)acetate?
The IUPAC name of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-(4-hydroxy-3-methoxyphenyl)acetate (CID 4681384) is methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-(4-hydroxy-3-methoxyphenyl)acetate.
What is the SMILES notation for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-(4-hydroxy-3-methoxyphenyl)acetate?
The canonical SMILES for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-(4-hydroxy-3-methoxyphenyl)acetate is COC(=O)C(NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(O)c(OC)c1.
What is the InChIKey of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-(4-hydroxy-3-methoxyphenyl)acetate?
The InChIKey is VAZSQCCEFCRDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-28-15-9-11(7-8-14(15)23)17(20(27)29-2)21-16(24)10-22-18(25)12-5-3-4-6-13(12)19(22)26/h3-9,17,23H,10H2,1-2H3,(H,21,24).
What are the key properties of methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-(4-hydroxy-3-methoxyphenyl)acetate?
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-(4-hydroxy-3-methoxyphenyl)acetate has a molecular weight of 398.37 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-(4-hydroxy-3-methoxyphenyl)acetate is sourced from PubChem (CID 4681384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).