2-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 3-methyl-2-(methylamino)butanoate

C20H36N3O10P — CID 129226427

About 2-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 3-methyl-2-(methylamino)butanoate

2-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 3-methyl-2-(methylamino)butanoate (PubChem CID 129226427) has the molecular formula C20H36N3O10P and a molecular weight of 509.49 g/mol. Its IUPAC name is 2-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 3-methyl-2-(methylamino)butanoate.

Molecular Properties

• Compound Name: 2-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 3-methyl-2-(methylamino)butanoate
• PubChem CID: 129226427
• Molecular Formula: C20H36N3O10P
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.21
• IUPAC Name: 2-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 3-methyl-2-(methylamino)butanoate
• SMILES: CNC(C(=O)OCCNC(=O)OCOP1OCC(C)(C)C(C(=O)NCCC(=O)OC)O1)C(C)C
• InChI: InChI=1S/C20H36N3O10P/c1-13(2)15(21-5)18(26)29-10-9-23-19(27)30-12-32-34-31-11-20(3,4)16(33-34)17(25)22-8-7-14(24)28-6/h13,15-16,21H,7-12H2,1-6H3,(H,22,25)(H,23,27)
• InChIKey: LEJBDHOMUYJTPG-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 159.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 3-methyl-2-(methylamino)butanoate?

The IUPAC name of 2-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 3-methyl-2-(methylamino)butanoate (CID 129226427) is 2-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 3-methyl-2-(methylamino)butanoate.

What is the SMILES notation for 2-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 3-methyl-2-(methylamino)butanoate?

The canonical SMILES for 2-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 3-methyl-2-(methylamino)butanoate is CNC(C(=O)OCCNC(=O)OCOP1OCC(C)(C)C(C(=O)NCCC(=O)OC)O1)C(C)C.

What is the InChIKey of 2-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 3-methyl-2-(methylamino)butanoate?

The InChIKey is LEJBDHOMUYJTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N3O10P/c1-13(2)15(21-5)18(26)29-10-9-23-19(27)30-12-32-34-31-11-20(3,4)16(33-34)17(25)22-8-7-14(24)28-6/h13,15-16,21H,7-12H2,1-6H3,(H,22,25)(H,23,27).

What are the key properties of 2-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 3-methyl-2-(methylamino)butanoate?

2-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 3-methyl-2-(methylamino)butanoate has a molecular weight of 509.49 g/mol, XLogP of 0.82, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 3-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 129226427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).