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

C16H19NO4 — CID 11460442

IUPACmethyl (E,2R)-2-acetamido-2-acetyl-5-phenylpent-4-enoate
SMILESCOC(=O)[C@](C/C=C/c1ccccc1)(NC(C)=O)C(C)=O
InChIInChI=1S/C16H19NO4/c1-12(18)16(15(20)21-3,17-13(2)19)11-7-10-14-8-5-4-6-9-14/h4-10H,11H2,1-3H3,(H,17,19)/b10-7+/t16-/m1/s1
InChIKeyIMAUAKYJSONSBO-OJXHRBAXSA-N
MW289.33 g/mol
LogP1.73
Rot. Bonds6

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

methyl (E,2R)-2-acetamido-2-acetyl-5-phenylpent-4-enoate (PubChem CID 11460442) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl (E,2R)-2-acetamido-2-acetyl-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-2-acetamido-2-acetyl-5-phenylpent-4-enoate
PubChem CID11460442
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl (E,2R)-2-acetamido-2-acetyl-5-phenylpent-4-enoate
SMILESCOC(=O)[C@](C/C=C/c1ccccc1)(NC(C)=O)C(C)=O
InChIInChI=1S/C16H19NO4/c1-12(18)16(15(20)21-3,17-13(2)19)11-7-10-14-8-5-4-6-9-14/h4-10H,11H2,1-3H3,(H,17,19)/b10-7+/t16-/m1/s1
InChIKeyIMAUAKYJSONSBO-OJXHRBAXSA-N
XLogP1.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-2-acetamido-2-acetyl-5-phenylpent-4-enoate?
The IUPAC name of methyl (E,2R)-2-acetamido-2-acetyl-5-phenylpent-4-enoate (CID 11460442) is methyl (E,2R)-2-acetamido-2-acetyl-5-phenylpent-4-enoate.
What is the SMILES notation for methyl (E,2R)-2-acetamido-2-acetyl-5-phenylpent-4-enoate?
The canonical SMILES for methyl (E,2R)-2-acetamido-2-acetyl-5-phenylpent-4-enoate is COC(=O)[C@](C/C=C/c1ccccc1)(NC(C)=O)C(C)=O.
What is the InChIKey of methyl (E,2R)-2-acetamido-2-acetyl-5-phenylpent-4-enoate?
The InChIKey is IMAUAKYJSONSBO-OJXHRBAXSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12(18)16(15(20)21-3,17-13(2)19)11-7-10-14-8-5-4-6-9-14/h4-10H,11H2,1-3H3,(H,17,19)/b10-7+/t16-/m1/s1.
What are the key properties of methyl (E,2R)-2-acetamido-2-acetyl-5-phenylpent-4-enoate?
methyl (E,2R)-2-acetamido-2-acetyl-5-phenylpent-4-enoate has a molecular weight of 289.33 g/mol, XLogP of 1.73, 6 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-acetyl-5-phenylpent-4-enoate is sourced from PubChem (CID 11460442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).