methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

C11H19NO4 — CID 10857231

IUPACmethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCOC(=O)/C=C/[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-8(6-7-9(13)15-5)12-10(14)16-11(2,3)4/h6-8H,1-5H3,(H,12,14)/b7-6+/t8-/m0/s1
InChIKeyJRSYYLJDKVSNJH-CZEYKFRCSA-N
MW229.28 g/mol
LogP1.63
Rot. Bonds3

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

methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (PubChem CID 10857231) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
PubChem CID10857231
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namemethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCOC(=O)/C=C/[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-8(6-7-9(13)15-5)12-10(14)16-11(2,3)4/h6-8H,1-5H3,(H,12,14)/b7-6+/t8-/m0/s1
InChIKeyJRSYYLJDKVSNJH-CZEYKFRCSA-N
XLogP1.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10243501
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 123473342
methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 546290
methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate
CID 10613136
methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 67023505
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate
CID 10567784
tert-butyl N-[(1Z,2S)-1-hydroxyiminopropan-2-yl]carbamate
CID 45091861
tert-butyl N-[(E,2S)-4-(propan-2-ylsulfamoyl)but-3-en-2-yl]carbamate
CID 10661334
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate
CID 88950844
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The IUPAC name of methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (CID 10857231) is methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The canonical SMILES for methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is COC(=O)/C=C/[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The InChIKey is JRSYYLJDKVSNJH-CZEYKFRCSA-N. The full InChI is InChI=1S/C11H19NO4/c1-8(6-7-9(13)15-5)12-10(14)16-11(2,3)4/h6-8H,1-5H3,(H,12,14)/b7-6+/t8-/m0/s1.
What are the key properties of methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate has a molecular weight of 229.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is sourced from PubChem (CID 10857231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).