[(E,2S)-4-phenylbut-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C17H23NO4 — CID 102508822

IUPAC[(E,2S)-4-phenylbut-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC[C@@H](/C=C/c1ccccc1)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-13(10-11-14-8-6-5-7-9-14)21-15(19)12-18-16(20)22-17(2,3)4/h5-11,13H,12H2,1-4H3,(H,18,20)/b11-10+/t13-/m0/s1
InChIKeyJIURJGOBYIKAAE-NHAQELONSA-N
MW305.37 g/mol
LogP3.16
Rot. Bonds5

About [(E,2S)-4-phenylbut-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(E,2S)-4-phenylbut-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 102508822) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [(E,2S)-4-phenylbut-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(E,2S)-4-phenylbut-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID102508822
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[(E,2S)-4-phenylbut-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC[C@@H](/C=C/c1ccccc1)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-13(10-11-14-8-6-5-7-9-14)21-15(19)12-18-16(20)22-17(2,3)4/h5-11,13H,12H2,1-4H3,(H,18,20)/b11-10+/t13-/m0/s1
InChIKeyJIURJGOBYIKAAE-NHAQELONSA-N
XLogP3.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 2-(2-{[(tert-butoxy)carbonyl]amino}acetamido)acetate
CID 3244524
N-((Phenylmethoxy)carbonyl)glycine ethyl ester
CID 14366
Benzyl 2-(((tert-butoxy)carbonyl)amino)acetate
CID 357720
methyl N-benzyloxycarbonylglycinate
CID 71033
tert-butyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate
CID 42628245
Glycine, N-benzyloxycarbonyl-, decyl ester
CID 10497995
Benzyl N-benzyloxycarbonylglycinate
CID 79648
tert-butyl (E,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate
CID 42628246
Benzyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 434010
Benzyl 2-(((tert-butoxy)carbonyl)amino)but-3-enoate
CID 72790463
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134900590
methyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate
CID 10957643

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-4-phenylbut-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(E,2S)-4-phenylbut-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 102508822) is [(E,2S)-4-phenylbut-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(E,2S)-4-phenylbut-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(E,2S)-4-phenylbut-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is C[C@@H](/C=C/c1ccccc1)OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [(E,2S)-4-phenylbut-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is JIURJGOBYIKAAE-NHAQELONSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13(10-11-14-8-6-5-7-9-14)21-15(19)12-18-16(20)22-17(2,3)4/h5-11,13H,12H2,1-4H3,(H,18,20)/b11-10+/t13-/m0/s1.
What are the key properties of [(E,2S)-4-phenylbut-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(E,2S)-4-phenylbut-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 305.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-4-phenylbut-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 102508822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).