methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate

C21H23NO3 — CID 102069580

IUPACmethyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate
SMILESCOC(=O)CC(=O)N(/C=C(\C)c1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C21H23NO3/c1-16(18-10-6-4-7-11-18)15-22(20(23)14-21(24)25-3)17(2)19-12-8-5-9-13-19/h4-13,15,17H,14H2,1-3H3/b16-15+
InChIKeySPHJEYLZIFLGTJ-FOCLMDBBSA-N
MW337.42 g/mol
LogP4.20
Rot. Bonds6

About methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate

methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate (PubChem CID 102069580) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate
PubChem CID102069580
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate
SMILESCOC(=O)CC(=O)N(/C=C(\C)c1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C21H23NO3/c1-16(18-10-6-4-7-11-18)15-22(20(23)14-21(24)25-3)17(2)19-12-8-5-9-13-19/h4-13,15,17H,14H2,1-3H3/b16-15+
InChIKeySPHJEYLZIFLGTJ-FOCLMDBBSA-N
XLogP4.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate
CID 101032642
methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate
CID 101032636
methyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate
CID 85354913
ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate
CID 100924082
methyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate
CID 11443206
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl (E)-3-phenylpent-3-enoate
CID 10012736
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
N-[(1S)-1-phenylethyl]-N-propa-1,2-dienylbenzamide
CID 102245919
methyl (E)-3-phenylbut-2-enoate
CID 5354835
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
methyl 5,5-diphenylpentanoate
CID 10923549

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate?
The IUPAC name of methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate (CID 102069580) is methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate?
The canonical SMILES for methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate is COC(=O)CC(=O)N(/C=C(\C)c1ccccc1)C(C)c1ccccc1.
What is the InChIKey of methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate?
The InChIKey is SPHJEYLZIFLGTJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H23NO3/c1-16(18-10-6-4-7-11-18)15-22(20(23)14-21(24)25-3)17(2)19-12-8-5-9-13-19/h4-13,15,17H,14H2,1-3H3/b16-15+.
What are the key properties of methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate?
methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate has a molecular weight of 337.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate is sourced from PubChem (CID 102069580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).