methyl (E)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

C9H16N2O4 — CID 10608747

IUPACmethyl (E)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)/C(=C\N)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H16N2O4/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4/h5H,10H2,1-4H3,(H,11,13)/b6-5+
InChIKeyOIWNRFWGAMSCNI-AATRIKPKSA-N
MW216.24 g/mol
LogP0.48
Rot. Bonds2

About methyl (E)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

methyl (E)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 10608747) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl (E)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID10608747
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Namemethyl (E)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)/C(=C\N)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H16N2O4/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4/h5H,10H2,1-4H3,(H,11,13)/b6-5+
InChIKeyOIWNRFWGAMSCNI-AATRIKPKSA-N
XLogP0.48
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.48
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 methyl (E)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 10608747) is methyl (E)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is COC(=O)/C(=C\N)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is OIWNRFWGAMSCNI-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4/h5H,10H2,1-4H3,(H,11,13)/b6-5+.
What are the key properties of methyl (E)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
methyl (E)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 216.24 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 10608747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).