[3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate

C15H26N2O3 — CID 118517825

IUPAC[3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate
SMILESC=CC(=C)NC(C)(C)C(=O)NCC(C)(C)COC(C)=O
InChIInChI=1S/C15H26N2O3/c1-8-11(2)17-15(6,7)13(19)16-9-14(4,5)10-20-12(3)18/h8,17H,1-2,9-10H2,3-7H3,(H,16,19)
InChIKeyFSEJZIMXTLEXSF-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.76
Rot. Bonds8

About [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate

[3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate (PubChem CID 118517825) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate
PubChem CID118517825
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name[3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate
SMILESC=CC(=C)NC(C)(C)C(=O)NCC(C)(C)COC(C)=O
InChIInChI=1S/C15H26N2O3/c1-8-11(2)17-15(6,7)13(19)16-9-14(4,5)10-20-12(3)18/h8,17H,1-2,9-10H2,3-7H3,(H,16,19)
InChIKeyFSEJZIMXTLEXSF-UHFFFAOYSA-N
XLogP1.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,2-Dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] 2-methylpropanoate
CID 88854709
[2,2-Dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate
CID 88855034
[3-[[2-(Buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] formate
CID 118518959
Ethyl 2-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoate
CID 60238662
Ethyl 3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate
CID 61955577
Ethyl 3-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoate
CID 61972125
Ethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate
CID 62011634
Ethyl 3-[[2-(prop-2-enylamino)acetyl]amino]propanoate
CID 79278725

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate (CID 118517825) is [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate is C=CC(=C)NC(C)(C)C(=O)NCC(C)(C)COC(C)=O.
What is the InChIKey of [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate?
The InChIKey is FSEJZIMXTLEXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-8-11(2)17-15(6,7)13(19)16-9-14(4,5)10-20-12(3)18/h8,17H,1-2,9-10H2,3-7H3,(H,16,19).
What are the key properties of [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate?
[3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate has a molecular weight of 282.38 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 118517825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).