propyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate

C13H22N2O5 — CID 174730246

IUPACpropyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate
SMILESC=C(NC(=O)CNC(=O)OC(C)(C)C)C(=O)OCCC
InChIInChI=1S/C13H22N2O5/c1-6-7-19-11(17)9(2)15-10(16)8-14-12(18)20-13(3,4)5/h2,6-8H2,1,3-5H3,(H,14,18)(H,15,16)
InChIKeyGAZCUBYMKAPVIB-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.09
Rot. Bonds6

About propyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate

propyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate (PubChem CID 174730246) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is propyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate
PubChem CID174730246
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Namepropyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate
SMILESC=C(NC(=O)CNC(=O)OC(C)(C)C)C(=O)OCCC
InChIInChI=1S/C13H22N2O5/c1-6-7-19-11(17)9(2)15-10(16)8-14-12(18)20-13(3,4)5/h2,6-8H2,1,3-5H3,(H,14,18)(H,15,16)
InChIKeyGAZCUBYMKAPVIB-UHFFFAOYSA-N
XLogP1.09
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate?
The IUPAC name of propyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate (CID 174730246) is propyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate.
What is the SMILES notation for propyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate?
The canonical SMILES for propyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate is C=C(NC(=O)CNC(=O)OC(C)(C)C)C(=O)OCCC.
What is the InChIKey of propyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate?
The InChIKey is GAZCUBYMKAPVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-6-7-19-11(17)9(2)15-10(16)8-14-12(18)20-13(3,4)5/h2,6-8H2,1,3-5H3,(H,14,18)(H,15,16).
What are the key properties of propyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate?
propyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate has a molecular weight of 286.33 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate is sourced from PubChem (CID 174730246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).