methyl 3,3-dibromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate

C12H18Br2N2O5 — CID 24755838

IUPACmethyl 3,3-dibromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate
SMILESCOC(=O)C(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)=C(Br)Br
InChIInChI=1S/C12H18Br2N2O5/c1-6(15-11(19)21-12(2,3)4)9(17)16-7(8(13)14)10(18)20-5/h6H,1-5H3,(H,15,19)(H,16,17)/t6-/m0/s1
InChIKeyFCCVLZCIEVYMQC-LURJTMIESA-N
MW430.09 g/mol
LogP2.15
Rot. Bonds4

About methyl 3,3-dibromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate

methyl 3,3-dibromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate (PubChem CID 24755838) has the molecular formula C12H18Br2N2O5 and a molecular weight of 430.09 g/mol. Its IUPAC name is methyl 3,3-dibromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3,3-dibromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate
PubChem CID24755838
Molecular FormulaC12H18Br2N2O5
Molecular Weight430.09 g/mol
Exact Mass427.96
IUPAC Namemethyl 3,3-dibromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate
SMILESCOC(=O)C(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)=C(Br)Br
InChIInChI=1S/C12H18Br2N2O5/c1-6(15-11(19)21-12(2,3)4)9(17)16-7(8(13)14)10(18)20-5/h6H,1-5H3,(H,15,19)(H,16,17)/t6-/m0/s1
InChIKeyFCCVLZCIEVYMQC-LURJTMIESA-N
XLogP2.15
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.09
LogP ≤ 52.15
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 3,3-dibromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate?
The IUPAC name of methyl 3,3-dibromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate (CID 24755838) is methyl 3,3-dibromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate.
What is the SMILES notation for methyl 3,3-dibromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate?
The canonical SMILES for methyl 3,3-dibromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate is COC(=O)C(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)=C(Br)Br.
What is the InChIKey of methyl 3,3-dibromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate?
The InChIKey is FCCVLZCIEVYMQC-LURJTMIESA-N. The full InChI is InChI=1S/C12H18Br2N2O5/c1-6(15-11(19)21-12(2,3)4)9(17)16-7(8(13)14)10(18)20-5/h6H,1-5H3,(H,15,19)(H,16,17)/t6-/m0/s1.
What are the key properties of methyl 3,3-dibromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate?
methyl 3,3-dibromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate has a molecular weight of 430.09 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dibromo-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate is sourced from PubChem (CID 24755838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).