[3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate

C20H32N2O7 — CID 155418792

IUPAC[3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)CNC(=O)C=C
InChIInChI=1S/C20H32N2O7/c1-7-15(23)21-13-17(25)27-11-9-19(3,4)28-12-10-20(5,6)29-18(26)14-22-16(24)8-2/h7-8H,1-2,9-14H2,3-6H3,(H,21,23)(H,22,24)
InChIKeyABIPKAVZZAAFEV-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.03
Rot. Bonds14

About [3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate

[3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate (PubChem CID 155418792) has the molecular formula C20H32N2O7 and a molecular weight of 412.48 g/mol. Its IUPAC name is [3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate.

Molecular Properties

Compound Name[3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate
PubChem CID155418792
Molecular FormulaC20H32N2O7
Molecular Weight412.48 g/mol
Exact Mass412.22
IUPAC Name[3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)CNC(=O)C=C
InChIInChI=1S/C20H32N2O7/c1-7-15(23)21-13-17(25)27-11-9-19(3,4)28-12-10-20(5,6)29-18(26)14-22-16(24)8-2/h7-8H,1-2,9-14H2,3-6H3,(H,21,23)(H,22,24)
InChIKeyABIPKAVZZAAFEV-UHFFFAOYSA-N
XLogP1.03
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate with MolForge

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Related Compounds

(4-Tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate
CID 54500706
N-[2-[2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]butoxy]ethyl]prop-2-enamide
CID 58980470
3-Methylbutyl 2-(prop-2-enoylamino)acetate
CID 88903472
N-[2-[2-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]butoxy]ethyl]prop-2-enamide
CID 89419367
N-[2-[2-(methoxymethyl)-2,3-bis[2-(prop-2-enoylamino)ethoxy]propoxy]ethyl]prop-2-enamide
CID 90320605
N-[2-methyl-3-[3-methyl-4-[1-(prop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide
CID 139442659
[3-Methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate
CID 143162447
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoylamino)propanoate
CID 164601052
ethyl 2-[ethyl(prop-2-enoyl)amino]acetate;N-ethylprop-2-enamide;molecular hydrogen
CID 170570620
N-[2-[3-methyl-3-[2-(prop-2-enoylamino)ethoxy]butoxy]ethyl]prop-2-enamide
CID 164048658
Tert-butyl 2-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]acetate
CID 166436055
Boc-NH-peg4-aca
CID 171935400

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate?
The IUPAC name of [3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate (CID 155418792) is [3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate.
What is the SMILES notation for [3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate?
The canonical SMILES for [3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate is C=CC(=O)NCC(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)CNC(=O)C=C.
What is the InChIKey of [3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate?
The InChIKey is ABIPKAVZZAAFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O7/c1-7-15(23)21-13-17(25)27-11-9-19(3,4)28-12-10-20(5,6)29-18(26)14-22-16(24)8-2/h7-8H,1-2,9-14H2,3-6H3,(H,21,23)(H,22,24).
What are the key properties of [3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate?
[3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate has a molecular weight of 412.48 g/mol, XLogP of 1.03, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate is sourced from PubChem (CID 155418792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).