methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-(2-methylprop-2-enyl)amino]acetate

C17H28N2O5 — CID 23598682

IUPACmethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-(2-methylprop-2-enyl)amino]acetate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)N(CC(=C)C)CC(=O)OC
InChIInChI=1S/C17H28N2O5/c1-8-9-13(18-16(22)24-17(4,5)6)15(21)19(10-12(2)3)11-14(20)23-7/h8,13H,1-2,9-11H2,3-7H3,(H,18,22)
InChIKeyOCNZPDHWQFYRAF-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.03
Rot. Bonds8

About methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-(2-methylprop-2-enyl)amino]acetate

methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-(2-methylprop-2-enyl)amino]acetate (PubChem CID 23598682) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-(2-methylprop-2-enyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-(2-methylprop-2-enyl)amino]acetate
PubChem CID23598682
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-(2-methylprop-2-enyl)amino]acetate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)N(CC(=C)C)CC(=O)OC
InChIInChI=1S/C17H28N2O5/c1-8-9-13(18-16(22)24-17(4,5)6)15(21)19(10-12(2)3)11-14(20)23-7/h8,13H,1-2,9-11H2,3-7H3,(H,18,22)
InChIKeyOCNZPDHWQFYRAF-UHFFFAOYSA-N
XLogP2.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.03
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-(2-methylprop-2-enyl)amino]acetate?
The IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-(2-methylprop-2-enyl)amino]acetate (CID 23598682) is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-(2-methylprop-2-enyl)amino]acetate.
What is the SMILES notation for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-(2-methylprop-2-enyl)amino]acetate?
The canonical SMILES for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-(2-methylprop-2-enyl)amino]acetate is C=CCC(NC(=O)OC(C)(C)C)C(=O)N(CC(=C)C)CC(=O)OC.
What is the InChIKey of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-(2-methylprop-2-enyl)amino]acetate?
The InChIKey is OCNZPDHWQFYRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-8-9-13(18-16(22)24-17(4,5)6)15(21)19(10-12(2)3)11-14(20)23-7/h8,13H,1-2,9-11H2,3-7H3,(H,18,22).
What are the key properties of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-(2-methylprop-2-enyl)amino]acetate?
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-(2-methylprop-2-enyl)amino]acetate has a molecular weight of 340.42 g/mol, XLogP of 2.03, 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-(2-methylprop-2-enyl)amino]acetate is sourced from PubChem (CID 23598682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).