[(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid

C11H20BNO6 — CID 11311830

IUPAC[(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid
SMILESCOC(=O)[C@H](C/C=C/B(O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H20BNO6/c1-11(2,3)19-10(15)13-8(9(14)18-4)6-5-7-12(16)17/h5,7-8,16-17H,6H2,1-4H3,(H,13,15)/b7-5+/t8-/m0/s1
InChIKeyYDZKIUSUPSVMEF-IVGLGHLBSA-N
MW273.09 g/mol
LogP0.01
Rot. Bonds5

About [(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid

[(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid (PubChem CID 11311830) has the molecular formula C11H20BNO6 and a molecular weight of 273.09 g/mol. Its IUPAC name is [(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid.

Molecular Properties

Compound Name[(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid
PubChem CID11311830
Molecular FormulaC11H20BNO6
Molecular Weight273.09 g/mol
Exact Mass273.14
IUPAC Name[(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid
SMILESCOC(=O)[C@H](C/C=C/B(O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H20BNO6/c1-11(2,3)19-10(15)13-8(9(14)18-4)6-5-7-12(16)17/h5,7-8,16-17H,6H2,1-4H3,(H,13,15)/b7-5+/t8-/m0/s1
InChIKeyYDZKIUSUPSVMEF-IVGLGHLBSA-N
XLogP0.01
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 141494210
methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 86710444
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl (E,2S)-5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 71501506
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfinylpropanoate
CID 10912419
cyclopenta-1,3-diene;iron(2+);methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 157185174
methyl (2R)-3-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]ditellanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10556298
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate
CID 11145189
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710

Frequently Asked Questions

What is the IUPAC name of [(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid?
The IUPAC name of [(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid (CID 11311830) is [(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid.
What is the SMILES notation for [(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid?
The canonical SMILES for [(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid is COC(=O)[C@H](C/C=C/B(O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of [(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid?
The InChIKey is YDZKIUSUPSVMEF-IVGLGHLBSA-N. The full InChI is InChI=1S/C11H20BNO6/c1-11(2,3)19-10(15)13-8(9(14)18-4)6-5-7-12(16)17/h5,7-8,16-17H,6H2,1-4H3,(H,13,15)/b7-5+/t8-/m0/s1.
What are the key properties of [(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid?
[(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid has a molecular weight of 273.09 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid is sourced from PubChem (CID 11311830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).