methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate

C16H26N2O5 — CID 15235394

IUPACmethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)N(CC=C)CC(=O)OC
InChIInChI=1S/C16H26N2O5/c1-7-9-12(17-15(21)23-16(3,4)5)14(20)18(10-8-2)11-13(19)22-6/h7-8,12H,1-2,9-11H2,3-6H3,(H,17,21)
InChIKeyWTKPVXIMUKIOQH-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.64
Rot. Bonds8

About methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate

methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate (PubChem CID 15235394) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate
PubChem CID15235394
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)N(CC=C)CC(=O)OC
InChIInChI=1S/C16H26N2O5/c1-7-9-12(17-15(21)23-16(3,4)5)14(20)18(10-8-2)11-13(19)22-6/h7-8,12H,1-2,9-11H2,3-6H3,(H,17,21)
InChIKeyWTKPVXIMUKIOQH-UHFFFAOYSA-N
XLogP1.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate?
The IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate (CID 15235394) is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate.
What is the SMILES notation for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate?
The canonical SMILES for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate is C=CCC(NC(=O)OC(C)(C)C)C(=O)N(CC=C)CC(=O)OC.
What is the InChIKey of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate?
The InChIKey is WTKPVXIMUKIOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-7-9-12(17-15(21)23-16(3,4)5)14(20)18(10-8-2)11-13(19)22-6/h7-8,12H,1-2,9-11H2,3-6H3,(H,17,21).
What are the key properties of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate?
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate has a molecular weight of 326.39 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate is sourced from PubChem (CID 15235394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).