methyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate

C32H27NO4 — CID 11443206

IUPACmethyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate
SMILESCOC(=O)[C@H](c1ccccc1)N(C=C(c1ccccc1)c1ccccc1)C(=O)CC(=O)c1ccccc1
InChIInChI=1S/C32H27NO4/c1-37-32(36)31(27-20-12-5-13-21-27)33(30(35)22-29(34)26-18-10-4-11-19-26)23-28(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h2-21,23,31H,22H2,1H3/t31-/m0/s1
InChIKeySQYDYQZOSDHROU-HKBQPEDESA-N
MW489.57 g/mol
LogP6.09
Rot. Bonds9

About methyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate

methyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate (PubChem CID 11443206) has the molecular formula C32H27NO4 and a molecular weight of 489.57 g/mol. Its IUPAC name is methyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate
PubChem CID11443206
Molecular FormulaC32H27NO4
Molecular Weight489.57 g/mol
Exact Mass489.19
IUPAC Namemethyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate
SMILESCOC(=O)[C@H](c1ccccc1)N(C=C(c1ccccc1)c1ccccc1)C(=O)CC(=O)c1ccccc1
InChIInChI=1S/C32H27NO4/c1-37-32(36)31(27-20-12-5-13-21-27)33(30(35)22-29(34)26-18-10-4-11-19-26)23-28(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h2-21,23,31H,22H2,1H3/t31-/m0/s1
InChIKeySQYDYQZOSDHROU-HKBQPEDESA-N
XLogP6.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenone(7)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate
CID 101032636
methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate
CID 101032642
methyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate
CID 85354913
methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate
CID 102069580
2-[(2-methoxy-2-oxo-1-phenylethyl)-methylamino]acetic acid
CID 82345029
methyl (3S)-2-methyl-5-oxo-3,5-diphenylpentanoate
CID 58174664
methyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]-2-phenylacetate
CID 11770950
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate
CID 13380846
methyl 2-[cyclopropyl(methyl)amino]-2-phenylacetate
CID 116857387
diethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate
CID 139213913
methyl (2R)-2-[(4-oxo-4-phenylbutanoyl)amino]-2-phenylacetate
CID 95288517

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate (CID 11443206) is methyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate is COC(=O)[C@H](c1ccccc1)N(C=C(c1ccccc1)c1ccccc1)C(=O)CC(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate?
The InChIKey is SQYDYQZOSDHROU-HKBQPEDESA-N. The full InChI is InChI=1S/C32H27NO4/c1-37-32(36)31(27-20-12-5-13-21-27)33(30(35)22-29(34)26-18-10-4-11-19-26)23-28(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h2-21,23,31H,22H2,1H3/t31-/m0/s1.
What are the key properties of methyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate?
methyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate has a molecular weight of 489.57 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate is sourced from PubChem (CID 11443206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).