4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid

C14H15NO4 — CID 22281163

IUPAC4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid
SMILESC=C(C(=O)O)C(=O)C(Cc1ccccc1)NC(C)=O
InChIInChI=1S/C14H15NO4/c1-9(14(18)19)13(17)12(15-10(2)16)8-11-6-4-3-5-7-11/h3-7,12H,1,8H2,2H3,(H,15,16)(H,18,19)
InChIKeyVZEAUWMSNXQJGP-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.94
Rot. Bonds6

About 4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid

4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid (PubChem CID 22281163) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid
PubChem CID22281163
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid
SMILESC=C(C(=O)O)C(=O)C(Cc1ccccc1)NC(C)=O
InChIInChI=1S/C14H15NO4/c1-9(14(18)19)13(17)12(15-10(2)16)8-11-6-4-3-5-7-11/h3-7,12H,1,8H2,2H3,(H,15,16)(H,18,19)
InChIKeyVZEAUWMSNXQJGP-UHFFFAOYSA-N
XLogP0.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid
CID 101050803
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)acetamide
CID 19002966
N-[(2R,3Z)-3-hydroxyimino-1-phenylbutan-2-yl]acetamide
CID 92529724
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 2802422
fluoro 2-acetamido-3-phenylpropanoate
CID 171034994
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
(E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid
CID 91974006

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid?
The IUPAC name of 4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid (CID 22281163) is 4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid.
What is the SMILES notation for 4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid?
The canonical SMILES for 4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid is C=C(C(=O)O)C(=O)C(Cc1ccccc1)NC(C)=O.
What is the InChIKey of 4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid?
The InChIKey is VZEAUWMSNXQJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9(14(18)19)13(17)12(15-10(2)16)8-11-6-4-3-5-7-11/h3-7,12H,1,8H2,2H3,(H,15,16)(H,18,19).
What are the key properties of 4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid?
4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid is sourced from PubChem (CID 22281163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).