[(E,2R)-7-phenylhept-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C20H29NO4 — CID 56965165

IUPAC[(E,2R)-7-phenylhept-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC[C@H](/C=C/CCCc1ccccc1)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-16(11-7-5-8-12-17-13-9-6-10-14-17)24-18(22)15-21-19(23)25-20(2,3)4/h6-7,9-11,13-14,16H,5,8,12,15H2,1-4H3,(H,21,23)/b11-7+/t16-/m1/s1
InChIKeyVSJVXXVQAJLUBY-AYAUWGRQSA-N
MW347.46 g/mol
LogP4.02
Rot. Bonds8

About [(E,2R)-7-phenylhept-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(E,2R)-7-phenylhept-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 56965165) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(E,2R)-7-phenylhept-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(E,2R)-7-phenylhept-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID56965165
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name[(E,2R)-7-phenylhept-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC[C@H](/C=C/CCCc1ccccc1)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-16(11-7-5-8-12-17-13-9-6-10-14-17)24-18(22)15-21-19(23)25-20(2,3)4/h6-7,9-11,13-14,16H,5,8,12,15H2,1-4H3,(H,21,23)/b11-7+/t16-/m1/s1
InChIKeyVSJVXXVQAJLUBY-AYAUWGRQSA-N
XLogP4.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl (E,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-3-enoate
CID 42628246
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-oxo-4-phenylbut-2-enoate
CID 155565832
Benzyl 2-(((tert-butoxy)carbonyl)amino)but-3-enoate
CID 72790463
ethyl (E)-3-(3-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 11232538
[(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
Ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate
CID 11303313

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-7-phenylhept-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(E,2R)-7-phenylhept-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 56965165) is [(E,2R)-7-phenylhept-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(E,2R)-7-phenylhept-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(E,2R)-7-phenylhept-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is C[C@H](/C=C/CCCc1ccccc1)OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [(E,2R)-7-phenylhept-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is VSJVXXVQAJLUBY-AYAUWGRQSA-N. The full InChI is InChI=1S/C20H29NO4/c1-16(11-7-5-8-12-17-13-9-6-10-14-17)24-18(22)15-21-19(23)25-20(2,3)4/h6-7,9-11,13-14,16H,5,8,12,15H2,1-4H3,(H,21,23)/b11-7+/t16-/m1/s1.
What are the key properties of [(E,2R)-7-phenylhept-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(E,2R)-7-phenylhept-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 347.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-7-phenylhept-3-en-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 56965165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).