[[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate

C22H22N2O7 — CID 10180824

IUPAC[[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
SMILESCCOc1cc([C@H](CC(=O)NOC(C)=O)N2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C22H22N2O7/c1-4-30-19-11-14(9-10-18(19)29-3)17(12-20(26)23-31-13(2)25)24-21(27)15-7-5-6-8-16(15)22(24)28/h5-11,17H,4,12H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyQEPZTRJUCHOWNO-KRWDZBQOSA-N
MW426.43 g/mol
LogP2.42
Rot. Bonds7

About [[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate

[[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate (PubChem CID 10180824) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is [[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate.

Molecular Properties

Compound Name[[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
PubChem CID10180824
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name[[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
SMILESCCOc1cc([C@H](CC(=O)NOC(C)=O)N2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C22H22N2O7/c1-4-30-19-11-14(9-10-18(19)29-3)17(12-20(26)23-31-13(2)25)24-21(27)15-7-5-6-8-16(15)22(24)28/h5-11,17H,4,12H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyQEPZTRJUCHOWNO-KRWDZBQOSA-N
XLogP2.42
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 86594096
3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide
CID 162114857
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate
CID 86594103
2-[(1S)-2-amino-1-(3-ethoxy-4-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 67991542
methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051
2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 123222376
2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione
CID 141117216
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307
3-(3-ethoxy-4-methoxyphenyl)-N-hydroxy-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanamide
CID 142645659
N-benzyl-3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 10694592
2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 66718506

Frequently Asked Questions

What is the IUPAC name of [[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate?
The IUPAC name of [[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate (CID 10180824) is [[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate.
What is the SMILES notation for [[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate?
The canonical SMILES for [[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate is CCOc1cc([C@H](CC(=O)NOC(C)=O)N2C(=O)c3ccccc3C2=O)ccc1OC.
What is the InChIKey of [[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate?
The InChIKey is QEPZTRJUCHOWNO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-4-30-19-11-14(9-10-18(19)29-3)17(12-20(26)23-31-13(2)25)24-21(27)15-7-5-6-8-16(15)22(24)28/h5-11,17H,4,12H2,1-3H3,(H,23,26)/t17-/m0/s1.
What are the key properties of [[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate?
[[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate has a molecular weight of 426.43 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate is sourced from PubChem (CID 10180824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).