N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide

C12H15NO4 — CID 59760615

IUPACN-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1ccc(O)c(O)c1)C(C)=O
InChIInChI=1S/C12H15NO4/c1-7(14)10(13-8(2)15)5-9-3-4-11(16)12(17)6-9/h3-4,6,10,16-17H,5H2,1-2H3,(H,13,15)
InChIKeyZDIWLKSQHLYAQF-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.73
Rot. Bonds4

About N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide

N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide (PubChem CID 59760615) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
PubChem CID59760615
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC NameN-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1ccc(O)c(O)c1)C(C)=O
InChIInChI=1S/C12H15NO4/c1-7(14)10(13-8(2)15)5-9-3-4-11(16)12(17)6-9/h3-4,6,10,16-17H,5H2,1-2H3,(H,13,15)
InChIKeyZDIWLKSQHLYAQF-UHFFFAOYSA-N
XLogP0.73
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
(3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one
CID 160509482
actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
CID 59047661
(2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 145267669
(2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 155167283
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 25194669
N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
CID 22111327
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 73356106
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide?
The IUPAC name of N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide (CID 59760615) is N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide is CC(=O)NC(Cc1ccc(O)c(O)c1)C(C)=O.
What is the InChIKey of N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide?
The InChIKey is ZDIWLKSQHLYAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7(14)10(13-8(2)15)5-9-3-4-11(16)12(17)6-9/h3-4,6,10,16-17H,5H2,1-2H3,(H,13,15).
What are the key properties of N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide?
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide has a molecular weight of 237.25 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide is sourced from PubChem (CID 59760615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).