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

C13H23NO4 — CID 46919142

IUPACmethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H23NO4/c1-9(2)10(7-8-11(15)17-6)14-12(16)18-13(3,4)5/h7-10H,1-6H3,(H,14,16)/b8-7+/t10-/m1/s1
InChIKeyBSKGVHBZBPXIMG-QROSGCPLSA-N
MW257.33 g/mol
LogP2.26
Rot. Bonds4

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

methyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate (PubChem CID 46919142) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
PubChem CID46919142
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H23NO4/c1-9(2)10(7-8-11(15)17-6)14-12(16)18-13(3,4)5/h7-10H,1-6H3,(H,14,16)/b8-7+/t10-/m1/s1
InChIKeyBSKGVHBZBPXIMG-QROSGCPLSA-N
XLogP2.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The IUPAC name of methyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate (CID 46919142) is methyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate.
What is the SMILES notation for methyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The canonical SMILES for methyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate is COC(=O)/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
The InChIKey is BSKGVHBZBPXIMG-QROSGCPLSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(2)10(7-8-11(15)17-6)14-12(16)18-13(3,4)5/h7-10H,1-6H3,(H,14,16)/b8-7+/t10-/m1/s1.
What are the key properties of methyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate?
methyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate is sourced from PubChem (CID 46919142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).