methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate

C14H23NO5 — CID 10613136

IUPACmethyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate
SMILESCOC(=O)/C=C/C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H23NO5/c1-9(2)12(10(16)7-8-11(17)19-6)15-13(18)20-14(3,4)5/h7-9,12H,1-6H3,(H,15,18)/b8-7+/t12-/m0/s1
InChIKeyUFXLUKKFLJPIKG-GUOLPTJISA-N
MW285.34 g/mol
LogP1.83
Rot. Bonds5

About methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate

methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate (PubChem CID 10613136) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate
PubChem CID10613136
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namemethyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate
SMILESCOC(=O)/C=C/C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H23NO5/c1-9(2)12(10(16)7-8-11(17)19-6)15-13(18)20-14(3,4)5/h7-9,12H,1-6H3,(H,15,18)/b8-7+/t12-/m0/s1
InChIKeyUFXLUKKFLJPIKG-GUOLPTJISA-N
XLogP1.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10857231
tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
CID 58517092
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
methyl (Z,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-phenylpent-2-enoate
CID 134832978
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
potassium 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23672899
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121
methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 72761181
tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 58418547
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 123473342
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate?
The IUPAC name of methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate (CID 10613136) is methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate.
What is the SMILES notation for methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate?
The canonical SMILES for methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate is COC(=O)/C=C/C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate?
The InChIKey is UFXLUKKFLJPIKG-GUOLPTJISA-N. The full InChI is InChI=1S/C14H23NO5/c1-9(2)12(10(16)7-8-11(17)19-6)15-13(18)20-14(3,4)5/h7-9,12H,1-6H3,(H,15,18)/b8-7+/t12-/m0/s1.
What are the key properties of methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate?
methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate has a molecular weight of 285.34 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate is sourced from PubChem (CID 10613136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).