methyl (2R)-2-[[[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]carbamoylamino]methyl]-3-(4-hydroxyphenyl)propanoate

C23H25N3O6 — CID 97319229

About methyl (2R)-2-[[[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]carbamoylamino]methyl]-3-(4-hydroxyphenyl)propanoate

methyl (2R)-2-[[[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]carbamoylamino]methyl]-3-(4-hydroxyphenyl)propanoate (PubChem CID 97319229) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl (2R)-2-[[[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]carbamoylamino]methyl]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]carbamoylamino]methyl]-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 97319229
• Molecular Formula: C23H25N3O6
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.17
• IUPAC Name: methyl (2R)-2-[[[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]carbamoylamino]methyl]-3-(4-hydroxyphenyl)propanoate
• SMILES: COC(=O)[C@@H](CNC(=O)Nc1ccc(C[C@@H]2CC(=O)NC2=O)cc1)Cc1ccc(O)cc1
• InChI: InChI=1S/C23H25N3O6/c1-32-22(30)17(11-15-4-8-19(27)9-5-15)13-24-23(31)25-18-6-2-14(3-7-18)10-16-12-20(28)26-21(16)29/h2-9,16-17,27H,10-13H2,1H3,(H2,24,25,31)(H,26,28,29)/t16-,17-/m1/s1
• InChIKey: DWOFOFSDMONIKW-IAGOWNOFSA-N
• XLogP: 1.75
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]carbamoylamino]methyl]-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of methyl (2R)-2-[[[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]carbamoylamino]methyl]-3-(4-hydroxyphenyl)propanoate (CID 97319229) is methyl (2R)-2-[[[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]carbamoylamino]methyl]-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for methyl (2R)-2-[[[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]carbamoylamino]methyl]-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for methyl (2R)-2-[[[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]carbamoylamino]methyl]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@@H](CNC(=O)Nc1ccc(C[C@@H]2CC(=O)NC2=O)cc1)Cc1ccc(O)cc1.

What is the InChIKey of methyl (2R)-2-[[[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]carbamoylamino]methyl]-3-(4-hydroxyphenyl)propanoate?

The InChIKey is DWOFOFSDMONIKW-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-32-22(30)17(11-15-4-8-19(27)9-5-15)13-24-23(31)25-18-6-2-14(3-7-18)10-16-12-20(28)26-21(16)29/h2-9,16-17,27H,10-13H2,1H3,(H2,24,25,31)(H,26,28,29)/t16-,17-/m1/s1.

What are the key properties of methyl (2R)-2-[[[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]carbamoylamino]methyl]-3-(4-hydroxyphenyl)propanoate?

methyl (2R)-2-[[[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]carbamoylamino]methyl]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 439.47 g/mol, XLogP of 1.75, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]carbamoylamino]methyl]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 97319229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).