methyl (Z)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate

C11H17BrN2O5 — CID 139087150

IUPACmethyl (Z)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate
SMILESCOC(=O)/C(=C/Br)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H17BrN2O5/c1-11(2,3)19-10(17)13-6-8(15)14-7(5-12)9(16)18-4/h5H,6H2,1-4H3,(H,13,17)(H,14,15)/b7-5-
InChIKeyVIJQHVZNHCPNSX-ALCCZGGFSA-N
MW337.17 g/mol
LogP1.04
Rot. Bonds4

About methyl (Z)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate

methyl (Z)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate (PubChem CID 139087150) has the molecular formula C11H17BrN2O5 and a molecular weight of 337.17 g/mol. Its IUPAC name is methyl (Z)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate
PubChem CID139087150
Molecular FormulaC11H17BrN2O5
Molecular Weight337.17 g/mol
Exact Mass336.03
IUPAC Namemethyl (Z)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate
SMILESCOC(=O)/C(=C/Br)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H17BrN2O5/c1-11(2,3)19-10(17)13-6-8(15)14-7(5-12)9(16)18-4/h5H,6H2,1-4H3,(H,13,17)(H,14,15)/b7-5-
InChIKeyVIJQHVZNHCPNSX-ALCCZGGFSA-N
XLogP1.04
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 51.04
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 (Z)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate (CID 139087150) is methyl (Z)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate is COC(=O)/C(=C/Br)NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (Z)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate?
The InChIKey is VIJQHVZNHCPNSX-ALCCZGGFSA-N. The full InChI is InChI=1S/C11H17BrN2O5/c1-11(2,3)19-10(17)13-6-8(15)14-7(5-12)9(16)18-4/h5H,6H2,1-4H3,(H,13,17)(H,14,15)/b7-5-.
What are the key properties of methyl (Z)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate?
methyl (Z)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate has a molecular weight of 337.17 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate is sourced from PubChem (CID 139087150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).