[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate

C17H32N3O9P — CID 129227099

About [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate (PubChem CID 129227099) has the molecular formula C17H32N3O9P and a molecular weight of 453.43 g/mol. Its IUPAC name is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate.

Molecular Properties

• Compound Name: [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate
• PubChem CID: 129227099
• Molecular Formula: C17H32N3O9P
• Molecular Weight: 453.43 g/mol
• Exact Mass: 453.19
• IUPAC Name: [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate
• SMILES: CNC(CC(C)N)C(=O)OCOP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O1
• InChI: InChI=1S/C17H32N3O9P/c1-11(18)8-12(19-4)16(23)26-10-28-30(24)27-9-17(2,3)14(29-30)15(22)20-7-6-13(21)25-5/h11-12,14,19H,6-10,18H2,1-5H3,(H,20,22)/t11?,12?,14-,30?/m0/s1
• InChIKey: XDLVSOXERTYFJH-AKZYTYMYSA-N
• XLogP: 0.06
• TPSA: 164.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.43
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate?

The IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate (CID 129227099) is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate.

What is the SMILES notation for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate?

The canonical SMILES for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate is CNC(CC(C)N)C(=O)OCOP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O1.

What is the InChIKey of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate?

The InChIKey is XDLVSOXERTYFJH-AKZYTYMYSA-N. The full InChI is InChI=1S/C17H32N3O9P/c1-11(18)8-12(19-4)16(23)26-10-28-30(24)27-9-17(2,3)14(29-30)15(22)20-7-6-13(21)25-5/h11-12,14,19H,6-10,18H2,1-5H3,(H,20,22)/t11?,12?,14-,30?/m0/s1.

What are the key properties of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate?

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate has a molecular weight of 453.43 g/mol, XLogP of 0.06, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-amino-2-(methylamino)pentanoate is sourced from PubChem (CID 129227099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).