methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate

C21H24N2O6 — CID 45354039

IUPACmethyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C21H24N2O6/c1-29-21(28)17(12-13-6-8-14(24)9-7-13)22-18(25)10-11-23-19(26)15-4-2-3-5-16(15)20(23)27/h2-3,6-9,15-17,24H,4-5,10-12H2,1H3,(H,22,25)
InChIKeyCJTHYQRWBZDNJF-UHFFFAOYSA-N
MW400.43 g/mol
LogP0.93
Rot. Bonds7

About methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate

methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 45354039) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
PubChem CID45354039
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Namemethyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C21H24N2O6/c1-29-21(28)17(12-13-6-8-14(24)9-7-13)22-18(25)10-11-23-19(26)15-4-2-3-5-16(15)20(23)27/h2-3,6-9,15-17,24H,4-5,10-12H2,1H3,(H,22,25)
InChIKeyCJTHYQRWBZDNJF-UHFFFAOYSA-N
XLogP0.93
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 40966943
methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 108801562
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methylbutan-2-yl)propanamide
CID 133249974
methyl 2-(3-benzylsulfanylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 174732959
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 108807043
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide
CID 132761001
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350792
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-propan-2-ylbutanamide
CID 8817641
methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6597897

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate (CID 45354039) is methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate is COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is CJTHYQRWBZDNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-29-21(28)17(12-13-6-8-14(24)9-7-13)22-18(25)10-11-23-19(26)15-4-2-3-5-16(15)20(23)27/h2-3,6-9,15-17,24H,4-5,10-12H2,1H3,(H,22,25).
What are the key properties of methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate?
methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 400.43 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 45354039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).