methyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate

C27H25NO5 — CID 10961222

IUPACmethyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C=C(c1ccccc1)c1ccccc1)[C@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C27H25NO5/c1-32-25(30)18-24(29)28(26(27(31)33-2)22-16-10-5-11-17-22)19-23(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-17,19,26H,18H2,1-2H3/t26-/m0/s1
InChIKeyWTBQRDUFCPEZCV-SANMLTNESA-N
MW443.50 g/mol
LogP4.38
Rot. Bonds8

About methyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate

methyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate (PubChem CID 10961222) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is methyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate
PubChem CID10961222
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Namemethyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C=C(c1ccccc1)c1ccccc1)[C@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C27H25NO5/c1-32-25(30)18-24(29)28(26(27(31)33-2)22-16-10-5-11-17-22)19-23(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-17,19,26H,18H2,1-2H3/t26-/m0/s1
InChIKeyWTBQRDUFCPEZCV-SANMLTNESA-N
XLogP4.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N,N-dibenzyl-L-phenylalaninate
CID 15297227
methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate
CID 24762008
methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
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methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate
CID 71818997
N-Phenyl-N-phenylacetylaminophenylacetic acid methyl ester
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Glycine, N-cyclohexyl-2-phenyl-N-(phenylacetyl)-, methyl ester
CID 3068540
Glycine, N-benzyl-2-phenyl-N-(phenylacetyl)-, methyl ester
CID 3068541
ethyl (2R,3R)-1-benzhydryl-3-phenylaziridine-2-carboxylate
CID 10882844
methyl (2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate
CID 5459718
Methyl 2-[acetyl(benzyl)amino]-2-(4-fluorophenyl)acetate
CID 134949752
methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate
CID 166447882
ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate
CID 11132487

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate (CID 10961222) is methyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate is COC(=O)CC(=O)N(C=C(c1ccccc1)c1ccccc1)[C@H](C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate?
The InChIKey is WTBQRDUFCPEZCV-SANMLTNESA-N. The full InChI is InChI=1S/C27H25NO5/c1-32-25(30)18-24(29)28(26(27(31)33-2)22-16-10-5-11-17-22)19-23(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-17,19,26H,18H2,1-2H3/t26-/m0/s1.
What are the key properties of methyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate?
methyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate has a molecular weight of 443.50 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,2-diphenylethenyl-[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-3-oxopropanoate is sourced from PubChem (CID 10961222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).