methyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate

C21H21NO4 — CID 11046368

IUPACmethyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate
SMILESCOC(=O)[C@](C/C=C/c1ccccc1)(NC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C21H21NO4/c1-16(23)22-21(20(25)26-2,19(24)18-13-7-4-8-14-18)15-9-12-17-10-5-3-6-11-17/h3-14H,15H2,1-2H3,(H,22,23)/b12-9+/t21-/m1/s1
InChIKeyGVVCDEQACWCGSU-VZOQVYJPSA-N
MW351.40 g/mol
LogP3.02
Rot. Bonds7

About methyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate

methyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate (PubChem CID 11046368) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate
PubChem CID11046368
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namemethyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate
SMILESCOC(=O)[C@](C/C=C/c1ccccc1)(NC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C21H21NO4/c1-16(23)22-21(20(25)26-2,19(24)18-13-7-4-8-14-18)15-9-12-17-10-5-3-6-11-17/h3-14H,15H2,1-2H3,(H,22,23)/b12-9+/t21-/m1/s1
InChIKeyGVVCDEQACWCGSU-VZOQVYJPSA-N
XLogP3.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl(acetylamino)(benzyl)propanedioate
CID 245812
N-benzoyl-phenylalanine methyl ester
CID 569674
DL-Phenylalanine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
CID 6449725
2-oxo-2-phenylethyl N-acetylphenylalaninate
CID 2914367
ethyl N-(5-oxo-5-phenylpentanoyl)phenylalaninate
CID 20969080
2-(4-ethylphenyl)-2-oxoethyl N-(phenylacetyl)glycinate
CID 2065705
Diethyl (acetylamino)(2,6-difluorobenzyl)malonate
CID 2207833
Diethyl acetamido(2-oxo-2-phenylethyl)propanedioate
CID 233989
Diethyl 2-acetamido-2-[2-(4-octylphenyl)-2-oxo-ethyl] propanedioate
CID 9868251
2-(4-methylphenyl)-2-oxoethyl N-(phenylacetyl)glycinate
CID 1615419
methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoate
CID 71818995
Diethyl (acetylamino)(4-fluorobenzyl)propanedioate
CID 2727877

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate?
The IUPAC name of methyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate (CID 11046368) is methyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate.
What is the SMILES notation for methyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate?
The canonical SMILES for methyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate is COC(=O)[C@](C/C=C/c1ccccc1)(NC(C)=O)C(=O)c1ccccc1.
What is the InChIKey of methyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate?
The InChIKey is GVVCDEQACWCGSU-VZOQVYJPSA-N. The full InChI is InChI=1S/C21H21NO4/c1-16(23)22-21(20(25)26-2,19(24)18-13-7-4-8-14-18)15-9-12-17-10-5-3-6-11-17/h3-14H,15H2,1-2H3,(H,22,23)/b12-9+/t21-/m1/s1.
What are the key properties of methyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate?
methyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate has a molecular weight of 351.40 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate is sourced from PubChem (CID 11046368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).