methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate

C15H27NO4 — CID 10708276

IUPACmethyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
SMILESCOC(=O)[C@H](CCC(C)=C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-10(2)11(3)8-9-12(13(17)19-7)16-14(18)20-15(4,5)6/h12H,8-9H2,1-7H3,(H,16,18)/t12-/m0/s1
InChIKeyWOVXAGGDWSIMBH-LBPRGKRZSA-N
MW285.38 g/mol
LogP3.19
Rot. Bonds5

About methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate

methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate (PubChem CID 10708276) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
PubChem CID10708276
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Namemethyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
SMILESCOC(=O)[C@H](CCC(C)=C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-10(2)11(3)8-9-12(13(17)19-7)16-14(18)20-15(4,5)6/h12H,8-9H2,1-7H3,(H,16,18)/t12-/m0/s1
InChIKeyWOVXAGGDWSIMBH-LBPRGKRZSA-N
XLogP3.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
The IUPAC name of methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate (CID 10708276) is methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate.
What is the SMILES notation for methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
The canonical SMILES for methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate is COC(=O)[C@H](CCC(C)=C(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
The InChIKey is WOVXAGGDWSIMBH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H27NO4/c1-10(2)11(3)8-9-12(13(17)19-7)16-14(18)20-15(4,5)6/h12H,8-9H2,1-7H3,(H,16,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate has a molecular weight of 285.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate is sourced from PubChem (CID 10708276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).