2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid

C29H31BrN3O5PS — CID 169080531

About 2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid

2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid (PubChem CID 169080531) has the molecular formula C29H31BrN3O5PS and a molecular weight of 644.53 g/mol. Its IUPAC name is 2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid
• PubChem CID: 169080531
• Molecular Formula: C29H31BrN3O5PS
• Molecular Weight: 644.53 g/mol
• Exact Mass: 643.09
• IUPAC Name: 2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid
• SMILES: NC(CSC1CC(=O)N(CCP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)C1=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C29H31BrN3O5PS/c30-39(21-10-4-1-5-11-21,22-12-6-2-7-13-22,23-14-8-3-9-15-23)17-16-33-26(34)18-25(29(33)38)40-20-24(31)28(37)32-19-27(35)36/h1-15,24-25H,16-20,31H2,(H,32,37)(H,35,36)
• InChIKey: ZBKVKUKREZWGGO-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 129.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.53
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid (CID 169080531) is 2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid is NC(CSC1CC(=O)N(CCP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)C1=O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid?

The InChIKey is ZBKVKUKREZWGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN3O5PS/c30-39(21-10-4-1-5-11-21,22-12-6-2-7-13-22,23-14-8-3-9-15-23)17-16-33-26(34)18-25(29(33)38)40-20-24(31)28(37)32-19-27(35)36/h1-15,24-25H,16-20,31H2,(H,32,37)(H,35,36).

What are the key properties of 2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid?

2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid has a molecular weight of 644.53 g/mol, XLogP of 2.21, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-3-[1-[2-[bromo(triphenyl)-λ5-phosphanyl]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 169080531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).