tert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C44H70NO11P — CID 130260122

IUPACtert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCCCCCCCCOc1ccccc1CCC(=O)OCc1cccc(COP(=O)(OCCCC)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C44H70NO11P/c1-9-11-13-14-15-16-17-18-21-29-50-39-26-20-19-25-37(39)27-28-40(46)51-32-35-23-22-24-36(31-35)33-53-57(49,52-30-12-10-2)54-34-38(41(47)55-43(3,4)5)45-42(48)56-44(6,7)8/h19-20,22-26,31,38H,9-18,21,27-30,32-34H2,1-8H3,(H,45,48)/t38-,57?/m0/s1
InChIKeyAUKJTCPAIMFSKT-CDFPHZGPSA-N
MW820.01 g/mol
LogP10.97
Rot. Bonds28

About tert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 130260122) has the molecular formula C44H70NO11P and a molecular weight of 820.01 g/mol. Its IUPAC name is tert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID130260122
Molecular FormulaC44H70NO11P
Molecular Weight820.01 g/mol
Exact Mass819.47
IUPAC Nametert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCCCCCCCCOc1ccccc1CCC(=O)OCc1cccc(COP(=O)(OCCCC)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C44H70NO11P/c1-9-11-13-14-15-16-17-18-21-29-50-39-26-20-19-25-37(39)27-28-40(46)51-32-35-23-22-24-36(31-35)33-53-57(49,52-30-12-10-2)54-34-38(41(47)55-43(3,4)5)45-42(48)56-44(6,7)8/h19-20,22-26,31,38H,9-18,21,27-30,32-34H2,1-8H3,(H,45,48)/t38-,57?/m0/s1
InChIKeyAUKJTCPAIMFSKT-CDFPHZGPSA-N
XLogP10.97
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 130260122) is tert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCCCCCCCCCOc1ccccc1CCC(=O)OCc1cccc(COP(=O)(OCCCC)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is AUKJTCPAIMFSKT-CDFPHZGPSA-N. The full InChI is InChI=1S/C44H70NO11P/c1-9-11-13-14-15-16-17-18-21-29-50-39-26-20-19-25-37(39)27-28-40(46)51-32-35-23-22-24-36(31-35)33-53-57(49,52-30-12-10-2)54-34-38(41(47)55-43(3,4)5)45-42(48)56-44(6,7)8/h19-20,22-26,31,38H,9-18,21,27-30,32-34H2,1-8H3,(H,45,48)/t38-,57?/m0/s1.
What are the key properties of tert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 820.01 g/mol, XLogP of 10.97, 28 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[butoxy-[[3-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenyl]methoxy]phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 130260122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).