tert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C26H48N2O7 — CID 90700581

IUPACtert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C15H27NO3.C11H21NO4/c1-10(2)13(9-11(3)12(4)17)16(8)14(18)19-15(5,6)7;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h9-10,13H,1-8H3;7H,1-6H3,(H,12,15)(H,13,14)/b11-9+;/t13-;7-/m11/s1
InChIKeyWYKGLJAHODPJRF-FGBIOFLASA-N
MW500.68 g/mol
LogP5.42
Rot. Bonds6

About tert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

tert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 90700581) has the molecular formula C26H48N2O7 and a molecular weight of 500.68 g/mol. Its IUPAC name is tert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Nametert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID90700581
Molecular FormulaC26H48N2O7
Molecular Weight500.68 g/mol
Exact Mass500.35
IUPAC Nametert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C15H27NO3.C11H21NO4/c1-10(2)13(9-11(3)12(4)17)16(8)14(18)19-15(5,6)7;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h9-10,13H,1-8H3;7H,1-6H3,(H,12,15)(H,13,14)/b11-9+;/t13-;7-/m11/s1
InChIKeyWYKGLJAHODPJRF-FGBIOFLASA-N
XLogP5.42
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 tert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of tert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 90700581) is tert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for tert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for tert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is WYKGLJAHODPJRF-FGBIOFLASA-N. The full InChI is InChI=1S/C15H27NO3.C11H21NO4/c1-10(2)13(9-11(3)12(4)17)16(8)14(18)19-15(5,6)7;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h9-10,13H,1-8H3;7H,1-6H3,(H,12,15)(H,13,14)/b11-9+;/t13-;7-/m11/s1.
What are the key properties of tert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
tert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 500.68 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N-methylcarbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 90700581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).