benzyl 3-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoate;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoic acid;3-oxo-3-phenylmethoxypropanoic acid;propanedioic acid

C53H52N6O19 — CID 157139779

About benzyl 3-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoate;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoic acid;3-oxo-3-phenylmethoxypropanoic acid;propanedioic acid

benzyl 3-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoate;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoic acid;3-oxo-3-phenylmethoxypropanoic acid;propanedioic acid (PubChem CID 157139779) has the molecular formula C53H52N6O19 and a molecular weight of 1077.02 g/mol. Its IUPAC name is benzyl 3-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoate;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoic acid;3-oxo-3-phenylmethoxypropanoic acid;propanedioic acid.

Molecular Properties

• Compound Name: benzyl 3-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoate;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoic acid;3-oxo-3-phenylmethoxypropanoic acid;propanedioic acid
• PubChem CID: 157139779
• Molecular Formula: C53H52N6O19
• Molecular Weight: 1077.02 g/mol
• Exact Mass: 1076.33
• IUPAC Name: benzyl 3-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoate;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoic acid;3-oxo-3-phenylmethoxypropanoic acid;propanedioic acid
• SMILES: C=C1NC(=O)CCC1N1Cc2c(NC(=O)CC(=O)OCc3ccccc3)cccc2C1=O.O=C(O)CC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)CC(=O)O.O=C(O)CC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H23N3O5.C16H15N3O6.C10H10O4.C3H4O4/c1-15-20(10-11-21(28)25-15)27-13-18-17(24(27)31)8-5-9-19(18)26-22(29)12-23(30)32-14-16-6-3-2-4-7-16;20-12-5-4-11(15(24)18-12)19-7-9-8(16(19)25)2-1-3-10(9)17-13(21)6-14(22)23;11-9(12)6-10(13)14-7-8-4-2-1-3-5-8;4-2(5)1-3(6)7/h2-9,20H,1,10-14H2,(H,25,28)(H,26,29);1-3,11H,4-7H2,(H,17,21)(H,22,23)(H,18,20,24);1-5H,6-7H2,(H,11,12);1H2,(H,4,5)(H,6,7)
• InChIKey: AKBFAOARZGWOND-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 375.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.02
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoate;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoic acid;3-oxo-3-phenylmethoxypropanoic acid;propanedioic acid?

The IUPAC name of benzyl 3-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoate;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoic acid;3-oxo-3-phenylmethoxypropanoic acid;propanedioic acid (CID 157139779) is benzyl 3-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoate;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoic acid;3-oxo-3-phenylmethoxypropanoic acid;propanedioic acid.

What is the SMILES notation for benzyl 3-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoate;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoic acid;3-oxo-3-phenylmethoxypropanoic acid;propanedioic acid?

The canonical SMILES for benzyl 3-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoate;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoic acid;3-oxo-3-phenylmethoxypropanoic acid;propanedioic acid is C=C1NC(=O)CCC1N1Cc2c(NC(=O)CC(=O)OCc3ccccc3)cccc2C1=O.O=C(O)CC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)CC(=O)O.O=C(O)CC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 3-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoate;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoic acid;3-oxo-3-phenylmethoxypropanoic acid;propanedioic acid?

The InChIKey is AKBFAOARZGWOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5.C16H15N3O6.C10H10O4.C3H4O4/c1-15-20(10-11-21(28)25-15)27-13-18-17(24(27)31)8-5-9-19(18)26-22(29)12-23(30)32-14-16-6-3-2-4-7-16;20-12-5-4-11(15(24)18-12)19-7-9-8(16(19)25)2-1-3-10(9)17-13(21)6-14(22)23;11-9(12)6-10(13)14-7-8-4-2-1-3-5-8;4-2(5)1-3(6)7/h2-9,20H,1,10-14H2,(H,25,28)(H,26,29);1-3,11H,4-7H2,(H,17,21)(H,22,23)(H,18,20,24);1-5H,6-7H2,(H,11,12);1H2,(H,4,5)(H,6,7).

What are the key properties of benzyl 3-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoate;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoic acid;3-oxo-3-phenylmethoxypropanoic acid;propanedioic acid?

benzyl 3-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoate;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoic acid;3-oxo-3-phenylmethoxypropanoic acid;propanedioic acid has a molecular weight of 1077.02 g/mol, XLogP of 3.12, 16 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[2-(2-methylidene-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoate;3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropanoic acid;3-oxo-3-phenylmethoxypropanoic acid;propanedioic acid is sourced from PubChem (CID 157139779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).