methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate

C26H25NO3 — CID 101032642

IUPACmethyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C=C(c1ccccc1)c1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C26H25NO3/c1-20(21-12-6-3-7-13-21)27(25(28)18-26(29)30-2)19-24(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20H,18H2,1-2H3/t20-/m1/s1
InChIKeyUMLHVVCVXOVTRX-HXUWFJFHSA-N
MW399.49 g/mol
LogP5.23
Rot. Bonds7

About methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate

methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate (PubChem CID 101032642) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate
PubChem CID101032642
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Namemethyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C=C(c1ccccc1)c1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C26H25NO3/c1-20(21-12-6-3-7-13-21)27(25(28)18-26(29)30-2)19-24(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20H,18H2,1-2H3/t20-/m1/s1
InChIKeyUMLHVVCVXOVTRX-HXUWFJFHSA-N
XLogP5.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate
CID 102069580
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
methyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate
CID 11443206
ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate
CID 100924082
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl (E)-3-phenylpent-3-enoate
CID 10012736
N-[(1S)-1-phenylethyl]-N-propa-1,2-dienylbenzamide
CID 102245919
methyl 8,8-diphenyloct-7-enoate
CID 13104337
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
methyl 5,5-diphenylpentanoate
CID 10923549
methyl 3-(4,4-diphenylbut-3-enylamino)propanoate
CID 71739732

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate (CID 101032642) is methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate is COC(=O)CC(=O)N(C=C(c1ccccc1)c1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate?
The InChIKey is UMLHVVCVXOVTRX-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H25NO3/c1-20(21-12-6-3-7-13-21)27(25(28)18-26(29)30-2)19-24(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20H,18H2,1-2H3/t20-/m1/s1.
What are the key properties of methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate?
methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate has a molecular weight of 399.49 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate is sourced from PubChem (CID 101032642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).