2-acetamido-3-(3,4-dihydroxyphenyl)propanamide

C11H14N2O4 — CID 10466712

IUPAC2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
SMILESCC(=O)NC(Cc1ccc(O)c(O)c1)C(N)=O
InChIInChI=1S/C11H14N2O4/c1-6(14)13-8(11(12)17)4-7-2-3-9(15)10(16)5-7/h2-3,5,8,15-16H,4H2,1H3,(H2,12,17)(H,13,14)
InChIKeyKHWVOOVYNZBQOR-UHFFFAOYSA-N
MW238.24 g/mol
LogP-0.37
Rot. Bonds4

About 2-acetamido-3-(3,4-dihydroxyphenyl)propanamide

2-acetamido-3-(3,4-dihydroxyphenyl)propanamide (PubChem CID 10466712) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-acetamido-3-(3,4-dihydroxyphenyl)propanamide.

Molecular Properties

Compound Name2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
PubChem CID10466712
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
SMILESCC(=O)NC(Cc1ccc(O)c(O)c1)C(N)=O
InChIInChI=1S/C11H14N2O4/c1-6(14)13-8(11(12)17)4-7-2-3-9(15)10(16)5-7/h2-3,5,8,15-16H,4H2,1H3,(H2,12,17)(H,13,14)
InChIKeyKHWVOOVYNZBQOR-UHFFFAOYSA-N
XLogP-0.37
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
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

N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
(2S)-2-acetamido-3-(4-aminophenyl)propanamide
CID 96583613
(3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one
CID 160509482
(2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 145267669
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 25194669
(2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 155167283
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide
CID 172868534
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
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-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal
CID 144798696

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3,4-dihydroxyphenyl)propanamide?
The IUPAC name of 2-acetamido-3-(3,4-dihydroxyphenyl)propanamide (CID 10466712) is 2-acetamido-3-(3,4-dihydroxyphenyl)propanamide.
What is the SMILES notation for 2-acetamido-3-(3,4-dihydroxyphenyl)propanamide?
The canonical SMILES for 2-acetamido-3-(3,4-dihydroxyphenyl)propanamide is CC(=O)NC(Cc1ccc(O)c(O)c1)C(N)=O.
What is the InChIKey of 2-acetamido-3-(3,4-dihydroxyphenyl)propanamide?
The InChIKey is KHWVOOVYNZBQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-6(14)13-8(11(12)17)4-7-2-3-9(15)10(16)5-7/h2-3,5,8,15-16H,4H2,1H3,(H2,12,17)(H,13,14).
What are the key properties of 2-acetamido-3-(3,4-dihydroxyphenyl)propanamide?
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide has a molecular weight of 238.24 g/mol, XLogP of -0.37, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3,4-dihydroxyphenyl)propanamide is sourced from PubChem (CID 10466712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).