tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate

C19H27NO4 — CID 42628245

IUPACtert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate
SMILESCC(C)(C)OC(=O)N[C@@H](/C=C/c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-18(2,3)23-16(21)15(20-17(22)24-19(4,5)6)13-12-14-10-8-7-9-11-14/h7-13,15H,1-6H3,(H,20,22)/b13-12+/t15-/m0/s1
InChIKeyYDZYITQVLYVRAJ-LHNRBYRGSA-N
MW333.43 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate

tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate (PubChem CID 42628245) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate
PubChem CID42628245
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate
SMILESCC(C)(C)OC(=O)N[C@@H](/C=C/c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-18(2,3)23-16(21)15(20-17(22)24-19(4,5)6)13-12-14-10-8-7-9-11-14/h7-13,15H,1-6H3,(H,20,22)/b13-12+/t15-/m0/s1
InChIKeyYDZYITQVLYVRAJ-LHNRBYRGSA-N
XLogP3.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate?
The IUPAC name of tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate (CID 42628245) is tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate.
What is the SMILES notation for tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate?
The canonical SMILES for tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate is CC(C)(C)OC(=O)N[C@@H](/C=C/c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate?
The InChIKey is YDZYITQVLYVRAJ-LHNRBYRGSA-N. The full InChI is InChI=1S/C19H27NO4/c1-18(2,3)23-16(21)15(20-17(22)24-19(4,5)6)13-12-14-10-8-7-9-11-14/h7-13,15H,1-6H3,(H,20,22)/b13-12+/t15-/m0/s1.
What are the key properties of tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate?
tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate has a molecular weight of 333.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate is sourced from PubChem (CID 42628245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).