methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

C25H38N3O10P — CID 137360559

About methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 137360559) has the molecular formula C25H38N3O10P and a molecular weight of 571.56 g/mol. Its IUPAC name is methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
• PubChem CID: 137360559
• Molecular Formula: C25H38N3O10P
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.23
• IUPAC Name: methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
• SMILES: CCN(CC)C(=O)C(Cc1ccccc1)NC(=O)OCOP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O1
• InChI: InChI=1S/C25H38N3O10P/c1-6-28(7-2)23(31)19(15-18-11-9-8-10-12-18)27-24(32)35-17-37-39(33)36-16-25(3,4)21(38-39)22(30)26-14-13-20(29)34-5/h8-12,19,21H,6-7,13-17H2,1-5H3,(H,26,30)(H,27,32)/t19?,21-,39?/m0/s1
• InChIKey: KHKDQNYMYYIBBC-FWJRMOKRSA-N
• XLogP: 2.40
• TPSA: 158.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 137360559) is methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is CCN(CC)C(=O)C(Cc1ccccc1)NC(=O)OCOP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O1.

What is the InChIKey of methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The InChIKey is KHKDQNYMYYIBBC-FWJRMOKRSA-N. The full InChI is InChI=1S/C25H38N3O10P/c1-6-28(7-2)23(31)19(15-18-11-9-8-10-12-18)27-24(32)35-17-37-39(33)36-16-25(3,4)21(38-39)22(30)26-14-13-20(29)34-5/h8-12,19,21H,6-7,13-17H2,1-5H3,(H,26,30)(H,27,32)/t19?,21-,39?/m0/s1.

What are the key properties of methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 571.56 g/mol, XLogP of 2.40, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 137360559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).