tert-butyl [1-(2-tert-butylpentanoylamino)-3-(2-propan-2-ylpentanoylamino)propan-2-yl] phosphate

C24H48N2O6P- — CID 162778288

IUPACtert-butyl [1-(2-tert-butylpentanoylamino)-3-(2-propan-2-ylpentanoylamino)propan-2-yl] phosphate
SMILESCCCC(C(=O)NCC(CNC(=O)C(CCC)C(C)(C)C)OP(=O)([O-])OC(C)(C)C)C(C)C
InChIInChI=1S/C24H49N2O6P/c1-11-13-19(17(3)4)21(27)25-15-18(31-33(29,30)32-24(8,9)10)16-26-22(28)20(14-12-2)23(5,6)7/h17-20H,11-16H2,1-10H3,(H,25,27)(H,26,28)(H,29,30)/p-1
InChIKeySUJJDIOTIFXMBX-UHFFFAOYSA-M
MW491.63 g/mol
LogP4.42
Rot. Bonds14

About tert-butyl [1-(2-tert-butylpentanoylamino)-3-(2-propan-2-ylpentanoylamino)propan-2-yl] phosphate

tert-butyl [1-(2-tert-butylpentanoylamino)-3-(2-propan-2-ylpentanoylamino)propan-2-yl] phosphate (PubChem CID 162778288) has the molecular formula C24H48N2O6P- and a molecular weight of 491.63 g/mol. Its IUPAC name is tert-butyl [1-(2-tert-butylpentanoylamino)-3-(2-propan-2-ylpentanoylamino)propan-2-yl] phosphate.

Molecular Properties

Compound Nametert-butyl [1-(2-tert-butylpentanoylamino)-3-(2-propan-2-ylpentanoylamino)propan-2-yl] phosphate
PubChem CID162778288
Molecular FormulaC24H48N2O6P-
Molecular Weight491.63 g/mol
Exact Mass491.33
IUPAC Nametert-butyl [1-(2-tert-butylpentanoylamino)-3-(2-propan-2-ylpentanoylamino)propan-2-yl] phosphate
SMILESCCCC(C(=O)NCC(CNC(=O)C(CCC)C(C)(C)C)OP(=O)([O-])OC(C)(C)C)C(C)C
InChIInChI=1S/C24H49N2O6P/c1-11-13-19(17(3)4)21(27)25-15-18(31-33(29,30)32-24(8,9)10)16-26-22(28)20(14-12-2)23(5,6)7/h17-20H,11-16H2,1-10H3,(H,25,27)(H,26,28)(H,29,30)/p-1
InChIKeySUJJDIOTIFXMBX-UHFFFAOYSA-M
XLogP4.42
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [1-(2-tert-butylpentanoylamino)-3-(2-propan-2-ylpentanoylamino)propan-2-yl] phosphate?
The IUPAC name of tert-butyl [1-(2-tert-butylpentanoylamino)-3-(2-propan-2-ylpentanoylamino)propan-2-yl] phosphate (CID 162778288) is tert-butyl [1-(2-tert-butylpentanoylamino)-3-(2-propan-2-ylpentanoylamino)propan-2-yl] phosphate.
What is the SMILES notation for tert-butyl [1-(2-tert-butylpentanoylamino)-3-(2-propan-2-ylpentanoylamino)propan-2-yl] phosphate?
The canonical SMILES for tert-butyl [1-(2-tert-butylpentanoylamino)-3-(2-propan-2-ylpentanoylamino)propan-2-yl] phosphate is CCCC(C(=O)NCC(CNC(=O)C(CCC)C(C)(C)C)OP(=O)([O-])OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl [1-(2-tert-butylpentanoylamino)-3-(2-propan-2-ylpentanoylamino)propan-2-yl] phosphate?
The InChIKey is SUJJDIOTIFXMBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H49N2O6P/c1-11-13-19(17(3)4)21(27)25-15-18(31-33(29,30)32-24(8,9)10)16-26-22(28)20(14-12-2)23(5,6)7/h17-20H,11-16H2,1-10H3,(H,25,27)(H,26,28)(H,29,30)/p-1.
What are the key properties of tert-butyl [1-(2-tert-butylpentanoylamino)-3-(2-propan-2-ylpentanoylamino)propan-2-yl] phosphate?
tert-butyl [1-(2-tert-butylpentanoylamino)-3-(2-propan-2-ylpentanoylamino)propan-2-yl] phosphate has a molecular weight of 491.63 g/mol, XLogP of 4.42, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1-(2-tert-butylpentanoylamino)-3-(2-propan-2-ylpentanoylamino)propan-2-yl] phosphate is sourced from PubChem (CID 162778288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).