3-[[2-(acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid

C13H23NO9P+ — CID 129219041

IUPAC3-[[2-(acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid
SMILESCC(=O)OCO[P+]1(O)OCC(C)(C)C(C(=O)NC(C)CC(=O)O)O1
InChIInChI=1S/C13H22NO9P/c1-8(5-10(16)17)14-12(18)11-13(3,4)6-21-24(19,23-11)22-7-20-9(2)15/h8,11,19H,5-7H2,1-4H3,(H-,14,16,17,18)/p+1
InChIKeyVETJCJRBMUETPA-UHFFFAOYSA-O
MW368.30 g/mol
LogP0.61
Rot. Bonds7

About 3-[[2-(acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid

3-[[2-(acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid (PubChem CID 129219041) has the molecular formula C13H23NO9P+ and a molecular weight of 368.30 g/mol. Its IUPAC name is 3-[[2-(acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid
PubChem CID129219041
Molecular FormulaC13H23NO9P+
Molecular Weight368.30 g/mol
Exact Mass368.11
IUPAC Name3-[[2-(acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid
SMILESCC(=O)OCO[P+]1(O)OCC(C)(C)C(C(=O)NC(C)CC(=O)O)O1
InChIInChI=1S/C13H22NO9P/c1-8(5-10(16)17)14-12(18)11-13(3,4)6-21-24(19,23-11)22-7-20-9(2)15/h8,11,19H,5-7H2,1-4H3,(H-,14,16,17,18)/p+1
InChIKeyVETJCJRBMUETPA-UHFFFAOYSA-O
XLogP0.61
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 50.61
H-Bond Donors ≤ 53
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-[[2-(acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[[2-(acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid (CID 129219041) is 3-[[2-(acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-(acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-(acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid is CC(=O)OCO[P+]1(O)OCC(C)(C)C(C(=O)NC(C)CC(=O)O)O1.
What is the InChIKey of 3-[[2-(acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid?
The InChIKey is VETJCJRBMUETPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H22NO9P/c1-8(5-10(16)17)14-12(18)11-13(3,4)6-21-24(19,23-11)22-7-20-9(2)15/h8,11,19H,5-7H2,1-4H3,(H-,14,16,17,18)/p+1.
What are the key properties of 3-[[2-(acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid?
3-[[2-(acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid has a molecular weight of 368.30 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(acetyloxymethoxy)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 129219041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).