methyl (2R)-2-acetamido-5-methyl-3-oxo-2-[(E)-3-phenylprop-2-enyl]hexanoate

C19H25NO4 — CID 100965050

IUPACmethyl (2R)-2-acetamido-5-methyl-3-oxo-2-[(E)-3-phenylprop-2-enyl]hexanoate
SMILESCOC(=O)[C@](C/C=C/c1ccccc1)(NC(C)=O)C(=O)CC(C)C
InChIInChI=1S/C19H25NO4/c1-14(2)13-17(22)19(18(23)24-4,20-15(3)21)12-8-11-16-9-6-5-7-10-16/h5-11,14H,12-13H2,1-4H3,(H,20,21)/b11-8+/t19-/m1/s1
InChIKeyPDOASOMTQVMHFE-UFUQCMIWSA-N
MW331.41 g/mol
LogP2.75
Rot. Bonds8

About methyl (2R)-2-acetamido-5-methyl-3-oxo-2-[(E)-3-phenylprop-2-enyl]hexanoate

methyl (2R)-2-acetamido-5-methyl-3-oxo-2-[(E)-3-phenylprop-2-enyl]hexanoate (PubChem CID 100965050) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-5-methyl-3-oxo-2-[(E)-3-phenylprop-2-enyl]hexanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-5-methyl-3-oxo-2-[(E)-3-phenylprop-2-enyl]hexanoate
PubChem CID100965050
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namemethyl (2R)-2-acetamido-5-methyl-3-oxo-2-[(E)-3-phenylprop-2-enyl]hexanoate
SMILESCOC(=O)[C@](C/C=C/c1ccccc1)(NC(C)=O)C(=O)CC(C)C
InChIInChI=1S/C19H25NO4/c1-14(2)13-17(22)19(18(23)24-4,20-15(3)21)12-8-11-16-9-6-5-7-10-16/h5-11,14H,12-13H2,1-4H3,(H,20,21)/b11-8+/t19-/m1/s1
InChIKeyPDOASOMTQVMHFE-UFUQCMIWSA-N
XLogP2.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.75
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 (2R)-2-acetamido-5-methyl-3-oxo-2-[(E)-3-phenylprop-2-enyl]hexanoate?
The IUPAC name of methyl (2R)-2-acetamido-5-methyl-3-oxo-2-[(E)-3-phenylprop-2-enyl]hexanoate (CID 100965050) is methyl (2R)-2-acetamido-5-methyl-3-oxo-2-[(E)-3-phenylprop-2-enyl]hexanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-5-methyl-3-oxo-2-[(E)-3-phenylprop-2-enyl]hexanoate?
The canonical SMILES for methyl (2R)-2-acetamido-5-methyl-3-oxo-2-[(E)-3-phenylprop-2-enyl]hexanoate is COC(=O)[C@](C/C=C/c1ccccc1)(NC(C)=O)C(=O)CC(C)C.
What is the InChIKey of methyl (2R)-2-acetamido-5-methyl-3-oxo-2-[(E)-3-phenylprop-2-enyl]hexanoate?
The InChIKey is PDOASOMTQVMHFE-UFUQCMIWSA-N. The full InChI is InChI=1S/C19H25NO4/c1-14(2)13-17(22)19(18(23)24-4,20-15(3)21)12-8-11-16-9-6-5-7-10-16/h5-11,14H,12-13H2,1-4H3,(H,20,21)/b11-8+/t19-/m1/s1.
What are the key properties of methyl (2R)-2-acetamido-5-methyl-3-oxo-2-[(E)-3-phenylprop-2-enyl]hexanoate?
methyl (2R)-2-acetamido-5-methyl-3-oxo-2-[(E)-3-phenylprop-2-enyl]hexanoate has a molecular weight of 331.41 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-5-methyl-3-oxo-2-[(E)-3-phenylprop-2-enyl]hexanoate is sourced from PubChem (CID 100965050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).