tert-butyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;tert-butylphosphonic acid;tert-butyl(phosphonooxy)phosphinic acid;methyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;methyl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate

C39H78N2O26P8 — CID 158541549

IUPACtert-butyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;tert-butylphosphonic acid;tert-butyl(phosphonooxy)phosphinic acid;methyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;methyl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
SMILESCC(C)(C)P(=O)(O)O.CC(C)(C)P(=O)(O)OP(=O)(O)O.CC(C)(C)P(=O)(O)OP(=O)(O)OP(=O)(O)O.COC(=O)C(C)(C)NP(=O)(Oc1ccccc1)C(C)C.COC(=O)C(C)NP(=O)(Oc1ccccc1)C(C)C
InChIInChI=1S/C14H22NO4P.C13H20NO4P.C4H13O9P3.C4H12O6P2.C4H11O3P/c1-11(2)20(17,15-14(3,4)13(16)18-5)19-12-9-7-6-8-10-12;1-10(2)19(16,14-11(3)13(15)17-4)18-12-8-6-5-7-9-12;1-4(2,3)14(5,6)12-16(10,11)13-15(7,8)9;1-4(2,3)11(5,6)10-12(7,8)9;1-4(2,3)8(5,6)7/h6-11H,1-5H3,(H,15,17);5-11H,1-4H3,(H,14,16);1-3H3,(H,5,6)(H,10,11)(H2,7,8,9);1-3H3,(H,5,6)(H2,7,8,9);1-3H3,(H2,5,6,7)
InChIKeyHOOVDHVFXUYSHW-UHFFFAOYSA-N
MW1238.83 g/mol
LogP9.26
Rot. Bonds18

About tert-butyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;tert-butylphosphonic acid;tert-butyl(phosphonooxy)phosphinic acid;methyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;methyl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate

tert-butyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;tert-butylphosphonic acid;tert-butyl(phosphonooxy)phosphinic acid;methyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;methyl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate (PubChem CID 158541549) has the molecular formula C39H78N2O26P8 and a molecular weight of 1238.83 g/mol. Its IUPAC name is tert-butyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;tert-butylphosphonic acid;tert-butyl(phosphonooxy)phosphinic acid;methyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;methyl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;tert-butylphosphonic acid;tert-butyl(phosphonooxy)phosphinic acid;methyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;methyl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
PubChem CID158541549
Molecular FormulaC39H78N2O26P8
Molecular Weight1238.83 g/mol
Exact Mass1238.27
IUPAC Nametert-butyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;tert-butylphosphonic acid;tert-butyl(phosphonooxy)phosphinic acid;methyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;methyl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
SMILESCC(C)(C)P(=O)(O)O.CC(C)(C)P(=O)(O)OP(=O)(O)O.CC(C)(C)P(=O)(O)OP(=O)(O)OP(=O)(O)O.COC(=O)C(C)(C)NP(=O)(Oc1ccccc1)C(C)C.COC(=O)C(C)NP(=O)(Oc1ccccc1)C(C)C
InChIInChI=1S/C14H22NO4P.C13H20NO4P.C4H13O9P3.C4H12O6P2.C4H11O3P/c1-11(2)20(17,15-14(3,4)13(16)18-5)19-12-9-7-6-8-10-12;1-10(2)19(16,14-11(3)13(15)17-4)18-12-8-6-5-7-9-12;1-4(2,3)14(5,6)12-16(10,11)13-15(7,8)9;1-4(2,3)11(5,6)10-12(7,8)9;1-4(2,3)8(5,6)7/h6-11H,1-5H3,(H,15,17);5-11H,1-4H3,(H,14,16);1-3H3,(H,5,6)(H,10,11)(H2,7,8,9);1-3H3,(H,5,6)(H2,7,8,9);1-3H3,(H2,5,6,7)
InChIKeyHOOVDHVFXUYSHW-UHFFFAOYSA-N
XLogP9.26
TPSA441.44 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001238.83
LogP ≤ 59.26
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;tert-butylphosphonic acid;tert-butyl(phosphonooxy)phosphinic acid;methyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;methyl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate?
The IUPAC name of tert-butyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;tert-butylphosphonic acid;tert-butyl(phosphonooxy)phosphinic acid;methyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;methyl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate (CID 158541549) is tert-butyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;tert-butylphosphonic acid;tert-butyl(phosphonooxy)phosphinic acid;methyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;methyl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate.
What is the SMILES notation for tert-butyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;tert-butylphosphonic acid;tert-butyl(phosphonooxy)phosphinic acid;methyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;methyl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate?
The canonical SMILES for tert-butyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;tert-butylphosphonic acid;tert-butyl(phosphonooxy)phosphinic acid;methyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;methyl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate is CC(C)(C)P(=O)(O)O.CC(C)(C)P(=O)(O)OP(=O)(O)O.CC(C)(C)P(=O)(O)OP(=O)(O)OP(=O)(O)O.COC(=O)C(C)(C)NP(=O)(Oc1ccccc1)C(C)C.COC(=O)C(C)NP(=O)(Oc1ccccc1)C(C)C.
What is the InChIKey of tert-butyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;tert-butylphosphonic acid;tert-butyl(phosphonooxy)phosphinic acid;methyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;methyl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate?
The InChIKey is HOOVDHVFXUYSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO4P.C13H20NO4P.C4H13O9P3.C4H12O6P2.C4H11O3P/c1-11(2)20(17,15-14(3,4)13(16)18-5)19-12-9-7-6-8-10-12;1-10(2)19(16,14-11(3)13(15)17-4)18-12-8-6-5-7-9-12;1-4(2,3)14(5,6)12-16(10,11)13-15(7,8)9;1-4(2,3)11(5,6)10-12(7,8)9;1-4(2,3)8(5,6)7/h6-11H,1-5H3,(H,15,17);5-11H,1-4H3,(H,14,16);1-3H3,(H,5,6)(H,10,11)(H2,7,8,9);1-3H3,(H,5,6)(H2,7,8,9);1-3H3,(H2,5,6,7).
What are the key properties of tert-butyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;tert-butylphosphonic acid;tert-butyl(phosphonooxy)phosphinic acid;methyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;methyl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate?
tert-butyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;tert-butylphosphonic acid;tert-butyl(phosphonooxy)phosphinic acid;methyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;methyl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate has a molecular weight of 1238.83 g/mol, XLogP of 9.26, 18 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid;tert-butylphosphonic acid;tert-butyl(phosphonooxy)phosphinic acid;methyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;methyl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate is sourced from PubChem (CID 158541549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).