3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide

C13H17NO4 — CID 139404725

IUPAC3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide
SMILESCC(O)CC(=O)NC(C=O)Cc1ccc(O)cc1
InChIInChI=1S/C13H17NO4/c1-9(16)6-13(18)14-11(8-15)7-10-2-4-12(17)5-3-10/h2-5,8-9,11,16-17H,6-7H2,1H3,(H,14,18)
InChIKeyGHCTWLRPGPRLOZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.39
Rot. Bonds6

About 3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide

3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide (PubChem CID 139404725) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide
PubChem CID139404725
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide
SMILESCC(O)CC(=O)NC(C=O)Cc1ccc(O)cc1
InChIInChI=1S/C13H17NO4/c1-9(16)6-13(18)14-11(8-15)7-10-2-4-12(17)5-3-10/h2-5,8-9,11,16-17H,6-7H2,1H3,(H,14,18)
InChIKeyGHCTWLRPGPRLOZ-UHFFFAOYSA-N
XLogP0.39
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]propanamide
CID 90694268
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 163042712
(2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide
CID 58307896
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 18658342
N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-2-(propylamino)acetamide;1-hydroxypyrrolidine;methoxymethane;yttrium
CID 169232247
N-[(2R)-1-(4-fluorophenyl)-3-oxopropan-2-yl]acetamide
CID 87362710
4-(4-hydroxyphenyl)-3-methylbutanoic acid
CID 23378394
ethane;N-[1-(4-hydroxyphenyl)propan-2-yl]propanamide
CID 143996671
(2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal
CID 122580494
[(2S)-1-(4-hydroxyphenyl)propan-2-yl]carbamic acid
CID 124508416
N-[(2S)-1-oxo-3-phenylpropan-2-yl]tridecanamide
CID 54078231
N-[(2S)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 54543397

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide?
The IUPAC name of 3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide (CID 139404725) is 3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide.
What is the SMILES notation for 3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide?
The canonical SMILES for 3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide is CC(O)CC(=O)NC(C=O)Cc1ccc(O)cc1.
What is the InChIKey of 3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide?
The InChIKey is GHCTWLRPGPRLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(16)6-13(18)14-11(8-15)7-10-2-4-12(17)5-3-10/h2-5,8-9,11,16-17H,6-7H2,1H3,(H,14,18).
What are the key properties of 3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide?
3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide has a molecular weight of 251.28 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide is sourced from PubChem (CID 139404725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).