8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid

C21H40N2O9 — CID 134514732

IUPAC8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid
SMILESCC(C)(C)OC(=O)NOCCOCCOCCOCCNC(=O)CCCCCCC(=O)O
InChIInChI=1S/C21H40N2O9/c1-21(2,3)32-20(27)23-31-17-16-30-15-14-29-13-12-28-11-10-22-18(24)8-6-4-5-7-9-19(25)26/h4-17H2,1-3H3,(H,22,24)(H,23,27)(H,25,26)
InChIKeyPYLXHUMYNJGKQO-UHFFFAOYSA-N
MW464.56 g/mol
LogP2.03
Rot. Bonds20

About 8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid

8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid (PubChem CID 134514732) has the molecular formula C21H40N2O9 and a molecular weight of 464.56 g/mol. Its IUPAC name is 8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid
PubChem CID134514732
Molecular FormulaC21H40N2O9
Molecular Weight464.56 g/mol
Exact Mass464.27
IUPAC Name8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid
SMILESCC(C)(C)OC(=O)NOCCOCCOCCOCCNC(=O)CCCCCCC(=O)O
InChIInChI=1S/C21H40N2O9/c1-21(2,3)32-20(27)23-31-17-16-30-15-14-29-13-12-28-11-10-22-18(24)8-6-4-5-7-9-19(25)26/h4-17H2,1-3H3,(H,22,24)(H,23,27)(H,25,26)
InChIKeyPYLXHUMYNJGKQO-UHFFFAOYSA-N
XLogP2.03
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
CID 167337700
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
CID 114518044
tert-butyl N-[2-[2-(7-hydroxyheptanoylamino)ethoxy]ethyl]carbamate
CID 176648954
tert-butyl N-[2-[2-[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 59658355
3-[2-[2-[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 134287797
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 51341057
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 75534948
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
tert-butyl N-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethyl]carbamate
CID 166726831
tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
CID 154776106
16-oxo-16-(2-propoxyethylamino)hexadecanoic acid
CID 122592174

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid?
The IUPAC name of 8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid (CID 134514732) is 8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid.
What is the SMILES notation for 8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid?
The canonical SMILES for 8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid is CC(C)(C)OC(=O)NOCCOCCOCCOCCNC(=O)CCCCCCC(=O)O.
What is the InChIKey of 8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid?
The InChIKey is PYLXHUMYNJGKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O9/c1-21(2,3)32-20(27)23-31-17-16-30-15-14-29-13-12-28-11-10-22-18(24)8-6-4-5-7-9-19(25)26/h4-17H2,1-3H3,(H,22,24)(H,23,27)(H,25,26).
What are the key properties of 8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid?
8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid has a molecular weight of 464.56 g/mol, XLogP of 2.03, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid is sourced from PubChem (CID 134514732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).