2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid

C16H27N2O9P — CID 137360656

About 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid

2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid (PubChem CID 137360656) has the molecular formula C16H27N2O9P and a molecular weight of 422.37 g/mol. Its IUPAC name is 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
• PubChem CID: 137360656
• Molecular Formula: C16H27N2O9P
• Molecular Weight: 422.37 g/mol
• Exact Mass: 422.15
• IUPAC Name: 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
• SMILES: CC(NP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)O[C@@H]2CCOC2)O1)C(=O)O
• InChI: InChI=1S/C16H27N2O9P/c1-10(15(21)22)18-28(23)25-9-16(2,3)13(27-28)14(20)17-6-4-12(19)26-11-5-7-24-8-11/h10-11,13H,4-9H2,1-3H3,(H,17,20)(H,18,23)(H,21,22)/t10?,11-,13+,28?/m1/s1
• InChIKey: SXVBTJBBTXZWOM-RSKKUINOSA-N
• XLogP: 0.44
• TPSA: 149.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.37
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	3
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-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid?

The IUPAC name of 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid (CID 137360656) is 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid.

What is the SMILES notation for 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid?

The canonical SMILES for 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid is CC(NP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)O[C@@H]2CCOC2)O1)C(=O)O.

What is the InChIKey of 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid?

The InChIKey is SXVBTJBBTXZWOM-RSKKUINOSA-N. The full InChI is InChI=1S/C16H27N2O9P/c1-10(15(21)22)18-28(23)25-9-16(2,3)13(27-28)14(20)17-6-4-12(19)26-11-5-7-24-8-11/h10-11,13H,4-9H2,1-3H3,(H,17,20)(H,18,23)(H,21,22)/t10?,11-,13+,28?/m1/s1.

What are the key properties of 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid?

2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid has a molecular weight of 422.37 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid is sourced from PubChem (CID 137360656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).