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

C15H27NO4 — CID 56590977

IUPACethyl (E,4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C15H27NO4/c1-7-11(3)12(9-10-13(17)19-8-2)16-14(18)20-15(4,5)6/h9-12H,7-8H2,1-6H3,(H,16,18)/b10-9+/t11-,12+/m0/s1
InChIKeyFIISIAAQUDOBTH-NYXKHXTOSA-N
MW285.38 g/mol
LogP3.05
Rot. Bonds6

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

ethyl (E,4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate (PubChem CID 56590977) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is ethyl (E,4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
PubChem CID56590977
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nameethyl (E,4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C15H27NO4/c1-7-11(3)12(9-10-13(17)19-8-2)16-14(18)20-15(4,5)6/h9-12H,7-8H2,1-6H3,(H,16,18)/b10-9+/t11-,12+/m0/s1
InChIKeyFIISIAAQUDOBTH-NYXKHXTOSA-N
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.05
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 ethyl (E,4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The IUPAC name of ethyl (E,4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate (CID 56590977) is ethyl (E,4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate.
What is the SMILES notation for ethyl (E,4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The canonical SMILES for ethyl (E,4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate is CCOC(=O)/C=C/[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC.
What is the InChIKey of ethyl (E,4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The InChIKey is FIISIAAQUDOBTH-NYXKHXTOSA-N. The full InChI is InChI=1S/C15H27NO4/c1-7-11(3)12(9-10-13(17)19-8-2)16-14(18)20-15(4,5)6/h9-12H,7-8H2,1-6H3,(H,16,18)/b10-9+/t11-,12+/m0/s1.
What are the key properties of ethyl (E,4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
ethyl (E,4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate has a molecular weight of 285.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate is sourced from PubChem (CID 56590977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).