ditert-butyl 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylamino]butanedioate

C23H43NO8 — CID 155093463

IUPACditert-butyl 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylamino]butanedioate
SMILESCC(C)(C)OC(=O)CCOCCOCCNC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H43NO8/c1-21(2,3)30-18(25)10-12-28-14-15-29-13-11-24-17(20(27)32-23(7,8)9)16-19(26)31-22(4,5)6/h17,24H,10-16H2,1-9H3
InChIKeyYRDSDHCZIFPUSO-UHFFFAOYSA-N
MW461.60 g/mol
LogP2.78
Rot. Bonds13

About ditert-butyl 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylamino]butanedioate

ditert-butyl 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylamino]butanedioate (PubChem CID 155093463) has the molecular formula C23H43NO8 and a molecular weight of 461.60 g/mol. Its IUPAC name is ditert-butyl 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylamino]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylamino]butanedioate
PubChem CID155093463
Molecular FormulaC23H43NO8
Molecular Weight461.60 g/mol
Exact Mass461.30
IUPAC Nameditert-butyl 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylamino]butanedioate
SMILESCC(C)(C)OC(=O)CCOCCOCCNC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H43NO8/c1-21(2,3)30-18(25)10-12-28-14-15-29-13-11-24-17(20(27)32-23(7,8)9)16-19(26)31-22(4,5)6/h17,24H,10-16H2,1-9H3
InChIKeyYRDSDHCZIFPUSO-UHFFFAOYSA-N
XLogP2.78
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylamino]butanedioate?
The IUPAC name of ditert-butyl 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylamino]butanedioate (CID 155093463) is ditert-butyl 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylamino]butanedioate.
What is the SMILES notation for ditert-butyl 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylamino]butanedioate?
The canonical SMILES for ditert-butyl 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylamino]butanedioate is CC(C)(C)OC(=O)CCOCCOCCNC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylamino]butanedioate?
The InChIKey is YRDSDHCZIFPUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO8/c1-21(2,3)30-18(25)10-12-28-14-15-29-13-11-24-17(20(27)32-23(7,8)9)16-19(26)31-22(4,5)6/h17,24H,10-16H2,1-9H3.
What are the key properties of ditert-butyl 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylamino]butanedioate?
ditert-butyl 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylamino]butanedioate has a molecular weight of 461.60 g/mol, XLogP of 2.78, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylamino]butanedioate is sourced from PubChem (CID 155093463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).