ethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate

C22H25NO3 — CID 160743085

IUPACethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O
InChIInChI=1S/C22H25NO3/c1-4-26-22(25)16(2)14-21(23-17(3)24)15-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-14,21H,4,15H2,1-3H3,(H,23,24)/b16-14+/t21-/m0/s1
InChIKeyRIIJHMPIHZGOGE-OZIPEELISA-N
MW351.45 g/mol
LogP3.91
Rot. Bonds7

About ethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate

ethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate (PubChem CID 160743085) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate
PubChem CID160743085
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nameethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O
InChIInChI=1S/C22H25NO3/c1-4-26-22(25)16(2)14-21(23-17(3)24)15-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-14,21H,4,15H2,1-3H3,(H,23,24)/b16-14+/t21-/m0/s1
InChIKeyRIIJHMPIHZGOGE-OZIPEELISA-N
XLogP3.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10688098
ethyl (E,4R)-5-[4-(3-chlorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 59608250
ethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate
CID 135017924
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
CID 10023609
ethyl 2-[(4-phenylphenyl)methoxy]propanoate
CID 58354424
ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 166436682
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl (2S)-2-acetamido-3-[4-(2-methoxyphenyl)phenyl]propanoate
CID 139910489
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552
3-bromo-4-(4-phenylphenyl)butan-2-one
CID 62393399
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate?
The IUPAC name of ethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate (CID 160743085) is ethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate is CCOC(=O)/C(C)=C/[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O.
What is the InChIKey of ethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate?
The InChIKey is RIIJHMPIHZGOGE-OZIPEELISA-N. The full InChI is InChI=1S/C22H25NO3/c1-4-26-22(25)16(2)14-21(23-17(3)24)15-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-14,21H,4,15H2,1-3H3,(H,23,24)/b16-14+/t21-/m0/s1.
What are the key properties of ethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate?
ethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate has a molecular weight of 351.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate is sourced from PubChem (CID 160743085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).