methyl (Z,2S)-6-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate

C14H23NO6 — CID 14153359

IUPACmethyl (Z,2S)-6-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
SMILESCOC(=O)[C@H](C/C=C\COC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-10(16)20-9-7-6-8-11(12(17)19-5)15-13(18)21-14(2,3)4/h6-7,11H,8-9H2,1-5H3,(H,15,18)/b7-6-/t11-/m0/s1
InChIKeyALUBFONIEAWDJA-ZADCQDASSA-N
MW301.34 g/mol
LogP1.56
Rot. Bonds6

About methyl (Z,2S)-6-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate

methyl (Z,2S)-6-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate (PubChem CID 14153359) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl (Z,2S)-6-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate.

Molecular Properties

Compound Namemethyl (Z,2S)-6-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
PubChem CID14153359
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Namemethyl (Z,2S)-6-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
SMILESCOC(=O)[C@H](C/C=C\COC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-10(16)20-9-7-6-8-11(12(17)19-5)15-13(18)21-14(2,3)4/h6-7,11H,8-9H2,1-5H3,(H,15,18)/b7-6-/t11-/m0/s1
InChIKeyALUBFONIEAWDJA-ZADCQDASSA-N
XLogP1.56
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,2S)-6-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The IUPAC name of methyl (Z,2S)-6-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate (CID 14153359) is methyl (Z,2S)-6-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate.
What is the SMILES notation for methyl (Z,2S)-6-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The canonical SMILES for methyl (Z,2S)-6-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate is COC(=O)[C@H](C/C=C\COC(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (Z,2S)-6-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The InChIKey is ALUBFONIEAWDJA-ZADCQDASSA-N. The full InChI is InChI=1S/C14H23NO6/c1-10(16)20-9-7-6-8-11(12(17)19-5)15-13(18)21-14(2,3)4/h6-7,11H,8-9H2,1-5H3,(H,15,18)/b7-6-/t11-/m0/s1.
What are the key properties of methyl (Z,2S)-6-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
methyl (Z,2S)-6-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate has a molecular weight of 301.34 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2S)-6-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate is sourced from PubChem (CID 14153359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).