3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid

C15H26NO9P — CID 129218840

IUPAC3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C(=O)OCO[P@@]1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)O)O1
InChIInChI=1S/C15H26NO9P/c1-14(2,3)13(20)22-9-24-26(21)23-8-15(4,5)11(25-26)12(19)16-7-6-10(17)18/h11H,6-9H2,1-5H3,(H,16,19)(H,17,18)/t11-,26+/m0/s1
InChIKeyVMXMCYHTLXOPGJ-KPHLJTLVSA-N
MW395.35 g/mol
LogP1.69
Rot. Bonds7

About 3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid

3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid (PubChem CID 129218840) has the molecular formula C15H26NO9P and a molecular weight of 395.35 g/mol. Its IUPAC name is 3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
PubChem CID129218840
Molecular FormulaC15H26NO9P
Molecular Weight395.35 g/mol
Exact Mass395.13
IUPAC Name3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C(=O)OCO[P@@]1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)O)O1
InChIInChI=1S/C15H26NO9P/c1-14(2,3)13(20)22-9-24-26(21)23-8-15(4,5)11(25-26)12(19)16-7-6-10(17)18/h11H,6-9H2,1-5H3,(H,16,19)(H,17,18)/t11-,26+/m0/s1
InChIKeyVMXMCYHTLXOPGJ-KPHLJTLVSA-N
XLogP1.69
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid (CID 129218840) is 3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid is CC(C)(C)C(=O)OCO[P@@]1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)O)O1.
What is the InChIKey of 3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid?
The InChIKey is VMXMCYHTLXOPGJ-KPHLJTLVSA-N. The full InChI is InChI=1S/C15H26NO9P/c1-14(2,3)13(20)22-9-24-26(21)23-8-15(4,5)11(25-26)12(19)16-7-6-10(17)18/h11H,6-9H2,1-5H3,(H,16,19)(H,17,18)/t11-,26+/m0/s1.
What are the key properties of 3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid?
3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid has a molecular weight of 395.35 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 129218840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).