methyl 2-acetamido-3-oxo-5-phenylpentanoate

C14H17NO4 — CID 19019941

IUPACmethyl 2-acetamido-3-oxo-5-phenylpentanoate
SMILESCOC(=O)C(NC(C)=O)C(=O)CCc1ccccc1
InChIInChI=1S/C14H17NO4/c1-10(16)15-13(14(18)19-2)12(17)9-8-11-6-4-3-5-7-11/h3-7,13H,8-9H2,1-2H3,(H,15,16)
InChIKeyHSOIPEXNMZBVOU-UHFFFAOYSA-N
MW263.29 g/mol
LogP0.87
Rot. Bonds6

About methyl 2-acetamido-3-oxo-5-phenylpentanoate

methyl 2-acetamido-3-oxo-5-phenylpentanoate (PubChem CID 19019941) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl 2-acetamido-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-oxo-5-phenylpentanoate
PubChem CID19019941
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl 2-acetamido-3-oxo-5-phenylpentanoate
SMILESCOC(=O)C(NC(C)=O)C(=O)CCc1ccccc1
InChIInChI=1S/C14H17NO4/c1-10(16)15-13(14(18)19-2)12(17)9-8-11-6-4-3-5-7-11/h3-7,13H,8-9H2,1-2H3,(H,15,16)
InChIKeyHSOIPEXNMZBVOU-UHFFFAOYSA-N
XLogP0.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.87
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

methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate
CID 139842659
methyl 2-methyl-3-oxo-5-phenylpentanoate
CID 12583050
N-[(2R)-1-hydroxy-3-oxo-5-phenylpentan-2-yl]acetamide
CID 146894661
[(2R)-1-methoxy-3-oxo-5-phenylpentan-2-yl]urea
CID 157112408
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
methyl (2S,3R)-3-hydroxy-2-(3-phenylpropanoylamino)butanoate
CID 102464818
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
dimethyl 2-(benzylamino)propanedioate
CID 562185
2-methoxy-1,5-diphenylpentan-3-one
CID 50994790
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-oxo-5-phenylpentanoate?
The IUPAC name of methyl 2-acetamido-3-oxo-5-phenylpentanoate (CID 19019941) is methyl 2-acetamido-3-oxo-5-phenylpentanoate.
What is the SMILES notation for methyl 2-acetamido-3-oxo-5-phenylpentanoate?
The canonical SMILES for methyl 2-acetamido-3-oxo-5-phenylpentanoate is COC(=O)C(NC(C)=O)C(=O)CCc1ccccc1.
What is the InChIKey of methyl 2-acetamido-3-oxo-5-phenylpentanoate?
The InChIKey is HSOIPEXNMZBVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10(16)15-13(14(18)19-2)12(17)9-8-11-6-4-3-5-7-11/h3-7,13H,8-9H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-acetamido-3-oxo-5-phenylpentanoate?
methyl 2-acetamido-3-oxo-5-phenylpentanoate has a molecular weight of 263.29 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 19019941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).