2-phenylethyl 2-[[(4R)-4-[[3-(2,3-dihydro-1H-inden-2-yloxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate

C29H37N2O8P — CID 137360539

About 2-phenylethyl 2-[[(4R)-4-[[3-(2,3-dihydro-1H-inden-2-yloxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate

2-phenylethyl 2-[[(4R)-4-[[3-(2,3-dihydro-1H-inden-2-yloxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (PubChem CID 137360539) has the molecular formula C29H37N2O8P and a molecular weight of 572.60 g/mol. Its IUPAC name is 2-phenylethyl 2-[[(4R)-4-[[3-(2,3-dihydro-1H-inden-2-yloxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: 2-phenylethyl 2-[[(4R)-4-[[3-(2,3-dihydro-1H-inden-2-yloxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
• PubChem CID: 137360539
• Molecular Formula: C29H37N2O8P
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.23
• IUPAC Name: 2-phenylethyl 2-[[(4R)-4-[[3-(2,3-dihydro-1H-inden-2-yloxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
• SMILES: CC(NP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC2Cc3ccccc3C2)O1)C(=O)OCCc1ccccc1
• InChI: InChI=1S/C29H37N2O8P/c1-20(28(34)36-16-14-21-9-5-4-6-10-21)31-40(35)37-19-29(2,3)26(39-40)27(33)30-15-13-25(32)38-24-17-22-11-7-8-12-23(22)18-24/h4-12,20,24,26H,13-19H2,1-3H3,(H,30,33)(H,31,35)/t20?,26-,40?/m0/s1
• InChIKey: XSSOIUWZWGHHRT-NUFHTZJESA-N
• XLogP: 3.52
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[[(4R)-4-[[3-(2,3-dihydro-1H-inden-2-yloxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?

The IUPAC name of 2-phenylethyl 2-[[(4R)-4-[[3-(2,3-dihydro-1H-inden-2-yloxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (CID 137360539) is 2-phenylethyl 2-[[(4R)-4-[[3-(2,3-dihydro-1H-inden-2-yloxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate.

What is the SMILES notation for 2-phenylethyl 2-[[(4R)-4-[[3-(2,3-dihydro-1H-inden-2-yloxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?

The canonical SMILES for 2-phenylethyl 2-[[(4R)-4-[[3-(2,3-dihydro-1H-inden-2-yloxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate is CC(NP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC2Cc3ccccc3C2)O1)C(=O)OCCc1ccccc1.

What is the InChIKey of 2-phenylethyl 2-[[(4R)-4-[[3-(2,3-dihydro-1H-inden-2-yloxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?

The InChIKey is XSSOIUWZWGHHRT-NUFHTZJESA-N. The full InChI is InChI=1S/C29H37N2O8P/c1-20(28(34)36-16-14-21-9-5-4-6-10-21)31-40(35)37-19-29(2,3)26(39-40)27(33)30-15-13-25(32)38-24-17-22-11-7-8-12-23(22)18-24/h4-12,20,24,26H,13-19H2,1-3H3,(H,30,33)(H,31,35)/t20?,26-,40?/m0/s1.

What are the key properties of 2-phenylethyl 2-[[(4R)-4-[[3-(2,3-dihydro-1H-inden-2-yloxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?

2-phenylethyl 2-[[(4R)-4-[[3-(2,3-dihydro-1H-inden-2-yloxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate has a molecular weight of 572.60 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl 2-[[(4R)-4-[[3-(2,3-dihydro-1H-inden-2-yloxy)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate is sourced from PubChem (CID 137360539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).