[[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid

C11H22N2O12P2 — CID 58695527

IUPAC[[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid
SMILESCCC(C)(C)C(=O)OCC(COC(=O)NP(=O)(O)O)OC(=O)NP(=O)(O)O
InChIInChI=1S/C11H22N2O12P2/c1-4-11(2,3)8(14)23-5-7(25-10(16)13-27(20,21)22)6-24-9(15)12-26(17,18)19/h7H,4-6H2,1-3H3,(H3,12,15,17,18,19)(H3,13,16,20,21,22)
InChIKeyOKHGRXMWJQNLPZ-UHFFFAOYSA-N
MW436.25 g/mol
LogP-0.03
Rot. Bonds9

About [[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid

[[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid (PubChem CID 58695527) has the molecular formula C11H22N2O12P2 and a molecular weight of 436.25 g/mol. Its IUPAC name is [[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid.

Molecular Properties

Compound Name[[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid
PubChem CID58695527
Molecular FormulaC11H22N2O12P2
Molecular Weight436.25 g/mol
Exact Mass436.06
IUPAC Name[[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid
SMILESCCC(C)(C)C(=O)OCC(COC(=O)NP(=O)(O)O)OC(=O)NP(=O)(O)O
InChIInChI=1S/C11H22N2O12P2/c1-4-11(2,3)8(14)23-5-7(25-10(16)13-27(20,21)22)6-24-9(15)12-26(17,18)19/h7H,4-6H2,1-3H3,(H3,12,15,17,18,19)(H3,13,16,20,21,22)
InChIKeyOKHGRXMWJQNLPZ-UHFFFAOYSA-N
XLogP-0.03
TPSA218.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-2-methoxypropyl) 2,2-dimethylbutanoate
CID 134215746
1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate
CID 58900391
ethyl 2,2-dimethylbutanoate
CID 20744002
(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate
CID 140925910
iodomethyl 2,2-dimethylbutanoate
CID 14459667
2-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 59264341
3-(2,2-dimethylbutanoyloxy)propyl-hydroxy-diphosphonophosphanium
CID 89417506
4-(2,2-dimethylbutanoyloxy)butylphosphonic acid
CID 153447261
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate
CID 175386713
[3-(2-aminoethylamino)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 153430114
[2-hydroxy-3-(methylcarbamoylamino)propyl] 2,2-dimethylbutanoate
CID 134215853
2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate
CID 90910622

Frequently Asked Questions

What is the IUPAC name of [[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid?
The IUPAC name of [[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid (CID 58695527) is [[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid.
What is the SMILES notation for [[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid?
The canonical SMILES for [[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid is CCC(C)(C)C(=O)OCC(COC(=O)NP(=O)(O)O)OC(=O)NP(=O)(O)O.
What is the InChIKey of [[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid?
The InChIKey is OKHGRXMWJQNLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O12P2/c1-4-11(2,3)8(14)23-5-7(25-10(16)13-27(20,21)22)6-24-9(15)12-26(17,18)19/h7H,4-6H2,1-3H3,(H3,12,15,17,18,19)(H3,13,16,20,21,22).
What are the key properties of [[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid?
[[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid has a molecular weight of 436.25 g/mol, XLogP of -0.03, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(2,2-dimethylbutanoyloxy)-3-(phosphonocarbamoyloxy)propan-2-yl]oxycarbonylamino]phosphonic acid is sourced from PubChem (CID 58695527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).