oxolan-3-yl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate

C17H30N2O9P+ — CID 137360581

About oxolan-3-yl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate

oxolan-3-yl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate (PubChem CID 137360581) has the molecular formula C17H30N2O9P+ and a molecular weight of 437.41 g/mol. Its IUPAC name is oxolan-3-yl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: oxolan-3-yl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate
• PubChem CID: 137360581
• Molecular Formula: C17H30N2O9P+
• Molecular Weight: 437.41 g/mol
• Exact Mass: 437.17
• IUPAC Name: oxolan-3-yl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)[C@@H]1O[P+](O)(N[C@@H](C)C(=O)OC2CCOC2)OCC1(C)C
• InChI: InChI=1S/C17H29N2O9P/c1-11(16(22)27-12-6-8-25-9-12)19-29(23)26-10-17(2,3)14(28-29)15(21)18-7-5-13(20)24-4/h11-12,14,19,23H,5-10H2,1-4H3/p+1/t11-,12?,14-,29?/m0/s1
• InChIKey: FSIDLCLPVSSQFJ-GXFPZCDVSA-O
• XLogP: 0.09
• TPSA: 141.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.41
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate?

The IUPAC name of oxolan-3-yl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate (CID 137360581) is oxolan-3-yl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate.

What is the SMILES notation for oxolan-3-yl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate?

The canonical SMILES for oxolan-3-yl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1O[P+](O)(N[C@@H](C)C(=O)OC2CCOC2)OCC1(C)C.

What is the InChIKey of oxolan-3-yl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate?

The InChIKey is FSIDLCLPVSSQFJ-GXFPZCDVSA-O. The full InChI is InChI=1S/C17H29N2O9P/c1-11(16(22)27-12-6-8-25-9-12)19-29(23)26-10-17(2,3)14(28-29)15(21)18-7-5-13(20)24-4/h11-12,14,19,23H,5-10H2,1-4H3/p+1/t11-,12?,14-,29?/m0/s1.

What are the key properties of oxolan-3-yl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate?

oxolan-3-yl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate has a molecular weight of 437.41 g/mol, XLogP of 0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate is sourced from PubChem (CID 137360581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).