3-(2-methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid

C22H43N3O8 — CID 57318493

IUPAC3-(2-methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid
SMILESCOCCOCC(CC(=O)O)(NCCNCCNCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H43N3O8/c1-20(2,3)32-18(28)15-24-9-8-23-10-11-25-22(14-17(26)27,16-31-13-12-30-7)19(29)33-21(4,5)6/h23-25H,8-16H2,1-7H3,(H,26,27)
InChIKeyJPZDTQRMVZPMRY-UHFFFAOYSA-N
MW477.60 g/mol
LogP0.32
Rot. Bonds17

About 3-(2-methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid

3-(2-methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid (PubChem CID 57318493) has the molecular formula C22H43N3O8 and a molecular weight of 477.60 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(2-methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid
PubChem CID57318493
Molecular FormulaC22H43N3O8
Molecular Weight477.60 g/mol
Exact Mass477.31
IUPAC Name3-(2-methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid
SMILESCOCCOCC(CC(=O)O)(NCCNCCNCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H43N3O8/c1-20(2,3)32-18(28)15-24-9-8-23-10-11-25-22(14-17(26)27,16-31-13-12-30-7)19(29)33-21(4,5)6/h23-25H,8-16H2,1-7H3,(H,26,27)
InChIKeyJPZDTQRMVZPMRY-UHFFFAOYSA-N
XLogP0.32
TPSA144.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-(2-methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid (CID 57318493) is 3-(2-methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-(2-methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-(2-methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid is COCCOCC(CC(=O)O)(NCCNCCNCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 3-(2-methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid?
The InChIKey is JPZDTQRMVZPMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O8/c1-20(2,3)32-18(28)15-24-9-8-23-10-11-25-22(14-17(26)27,16-31-13-12-30-7)19(29)33-21(4,5)6/h23-25H,8-16H2,1-7H3,(H,26,27).
What are the key properties of 3-(2-methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid?
3-(2-methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid has a molecular weight of 477.60 g/mol, XLogP of 0.32, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 57318493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).