2-[(3,3-dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid

C11H20NO9P — CID 86757967

IUPAC2-[(3,3-dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid
SMILESCC(C)(C)CC(=O)OCOC(=O)NCP(=O)(O)OCC(=O)O
InChIInChI=1S/C11H20NO9P/c1-11(2,3)4-9(15)19-7-20-10(16)12-6-22(17,18)21-5-8(13)14/h4-7H2,1-3H3,(H,12,16)(H,13,14)(H,17,18)
InChIKeyTVVUJKQSFUZBCX-UHFFFAOYSA-N
MW341.25 g/mol
LogP0.89
Rot. Bonds8

About 2-[(3,3-dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid

2-[(3,3-dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid (PubChem CID 86757967) has the molecular formula C11H20NO9P and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-[(3,3-dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3,3-dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid
PubChem CID86757967
Molecular FormulaC11H20NO9P
Molecular Weight341.25 g/mol
Exact Mass341.09
IUPAC Name2-[(3,3-dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid
SMILESCC(C)(C)CC(=O)OCOC(=O)NCP(=O)(O)OCC(=O)O
InChIInChI=1S/C11H20NO9P/c1-11(2,3)4-9(15)19-7-20-10(16)12-6-22(17,18)21-5-8(13)14/h4-7H2,1-3H3,(H,12,16)(H,13,14)(H,17,18)
InChIKeyTVVUJKQSFUZBCX-UHFFFAOYSA-N
XLogP0.89
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[(3,3-dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid?
The IUPAC name of 2-[(3,3-dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid (CID 86757967) is 2-[(3,3-dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid.
What is the SMILES notation for 2-[(3,3-dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid?
The canonical SMILES for 2-[(3,3-dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid is CC(C)(C)CC(=O)OCOC(=O)NCP(=O)(O)OCC(=O)O.
What is the InChIKey of 2-[(3,3-dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid?
The InChIKey is TVVUJKQSFUZBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NO9P/c1-11(2,3)4-9(15)19-7-20-10(16)12-6-22(17,18)21-5-8(13)14/h4-7H2,1-3H3,(H,12,16)(H,13,14)(H,17,18).
What are the key properties of 2-[(3,3-dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid?
2-[(3,3-dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid has a molecular weight of 341.25 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethylbutanoyloxymethoxycarbonylamino)methyl-hydroxyphosphoryl]oxyacetic acid is sourced from PubChem (CID 86757967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).