tert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate

C28H50O9 — CID 158917526

IUPACtert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate
SMILESCC(=O)C[C@H](CCCOCCOCCOCCC[C@@H](CC(C)=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H50O9/c1-21(29)19-23(25(31)36-27(3,4)5)11-9-13-33-15-17-35-18-16-34-14-10-12-24(20-22(2)30)26(32)37-28(6,7)8/h23-24H,9-20H2,1-8H3/t23-,24-/m0/s1
InChIKeyJHKNSHZHZJTSOR-ZEQRLZLVSA-N
MW530.70 g/mol
LogP4.47
Rot. Bonds20

About tert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate

tert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate (PubChem CID 158917526) has the molecular formula C28H50O9 and a molecular weight of 530.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate
PubChem CID158917526
Molecular FormulaC28H50O9
Molecular Weight530.70 g/mol
Exact Mass530.35
IUPAC Nametert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate
SMILESCC(=O)C[C@H](CCCOCCOCCOCCC[C@@H](CC(C)=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H50O9/c1-21(29)19-23(25(31)36-27(3,4)5)11-9-13-33-15-17-35-18-16-34-14-10-12-24(20-22(2)30)26(32)37-28(6,7)8/h23-24H,9-20H2,1-8H3/t23-,24-/m0/s1
InChIKeyJHKNSHZHZJTSOR-ZEQRLZLVSA-N
XLogP4.47
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.70
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
tert-butyl 2-(2-butoxyethoxy)propanoate
CID 66337185
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate
CID 158511142
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
CID 172624569
tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate
CID 158408428
tert-butyl 2-propyldecanoate
CID 141018568
tert-butyl 2-(ethoxymethyl)-6-methylheptanoate
CID 139783228
ditert-butyl 2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate
CID 155093722
acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane
CID 142026196

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate?
The IUPAC name of tert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate (CID 158917526) is tert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate?
The canonical SMILES for tert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate is CC(=O)C[C@H](CCCOCCOCCOCCC[C@@H](CC(C)=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate?
The InChIKey is JHKNSHZHZJTSOR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H50O9/c1-21(29)19-23(25(31)36-27(3,4)5)11-9-13-33-15-17-35-18-16-34-14-10-12-24(20-22(2)30)26(32)37-28(6,7)8/h23-24H,9-20H2,1-8H3/t23-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate?
tert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate has a molecular weight of 530.70 g/mol, XLogP of 4.47, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate is sourced from PubChem (CID 158917526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).