N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide

C13H16N2O3 — CID 19980707

IUPACN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C13H16N2O3/c1-8(2)13(18)15-11(12(14)17)7-9-3-5-10(16)6-4-9/h3-6,11,16H,1,7H2,2H3,(H2,14,17)(H,15,18)
InChIKeyOXABUEZVKPJZFG-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.48
Rot. Bonds5

About N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide

N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide (PubChem CID 19980707) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide
PubChem CID19980707
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C13H16N2O3/c1-8(2)13(18)15-11(12(14)17)7-9-3-5-10(16)6-4-9/h3-6,11,16H,1,7H2,2H3,(H2,14,17)(H,15,18)
InChIKeyOXABUEZVKPJZFG-UHFFFAOYSA-N
XLogP0.48
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide
CID 172868534
2-hydrazinyl-3-(4-hydroxyphenyl)propanamide
CID 144742434
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 102417733
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
2-amino-N-[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 18682976
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanamide
CID 4667426
[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 155091237
(2S)-2-acetamido-3-(4-aminophenyl)propanamide
CID 96583613
azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
CID 158661642
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71359451
(2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide
CID 88970951
[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamic acid
CID 155091225

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide?
The IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide (CID 19980707) is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide?
The canonical SMILES for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide is C=C(C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide?
The InChIKey is OXABUEZVKPJZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(2)13(18)15-11(12(14)17)7-9-3-5-10(16)6-4-9/h3-6,11,16H,1,7H2,2H3,(H2,14,17)(H,15,18).
What are the key properties of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide?
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide has a molecular weight of 248.28 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 19980707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).