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

C19H27NO4 — CID 42628246

IUPACtert-butyl (E,2R)-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-/m1/s1
InChIKeyYDZYITQVLYVRAJ-RDRICISKSA-N
MW333.43 g/mol
LogP3.93
Rot. Bonds4

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

tert-butyl (E,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate (PubChem CID 42628246) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (E,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate.

Molecular Properties

Compound Nametert-butyl (E,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate
PubChem CID42628246
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl (E,2R)-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-/m1/s1
InChIKeyYDZYITQVLYVRAJ-RDRICISKSA-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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Related Compounds

Ethyl 3-(benzylsulfanyl)-2-[(tert-butoxycarbonyl)amino]propanoate
CID 2765837
tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate
CID 42628245
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10947206
Benzyl 2-(((tert-butoxy)carbonyl)amino)but-3-enoate
CID 72790463
ethyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate
CID 15516332
N-Boc-Ala-O-(3,3-Difluoro-3-phenylpropyl)-OH
CID 132538462
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134900590
tert-butyl (Z)-3-fluoro-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
CID 177852530
Ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate
CID 11303313
methyl (e)-2-(N-pivaloylamino)-4-phenyl-3-butenoate
CID 12124507
tert-butyl N-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienyl]carbamate
CID 14395674
BOC-L-Alanine benzyl ester
CID 10972741

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate?
The IUPAC name of tert-butyl (E,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate (CID 42628246) is tert-butyl (E,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate.
What is the SMILES notation for tert-butyl (E,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate?
The canonical SMILES for tert-butyl (E,2R)-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,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate?
The InChIKey is YDZYITQVLYVRAJ-RDRICISKSA-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-/m1/s1.
What are the key properties of tert-butyl (E,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate?
tert-butyl (E,2R)-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,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate is sourced from PubChem (CID 42628246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).