4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione

C14H17N3O4 — CID 77111233

IUPAC4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C14H17N3O4/c1-8-13(20)16-12(19)7-17(8)14(21)11(15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,19,20)
InChIKeyWLRBXAWFYNPJLZ-UHFFFAOYSA-N
MW291.31 g/mol
LogP-0.86
Rot. Bonds3

About 4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione

4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione (PubChem CID 77111233) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione
PubChem CID77111233
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C14H17N3O4/c1-8-13(20)16-12(19)7-17(8)14(21)11(15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,19,20)
InChIKeyWLRBXAWFYNPJLZ-UHFFFAOYSA-N
XLogP-0.86
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-2-amino-3-phenylpropanoyl]-3-ethylpiperazine-2,6-dione
CID 79026795
(2R)-2-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 102780518
(2R)-2-amino-1-(2,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905282
2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one
CID 77020980
4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione
CID 66063044
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 102883213
1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102780238
(2R)-2-amino-1-(2,5-dimethylmorpholin-4-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104904754
2-amino-3-(4-hydroxyphenyl)-1-[(3R)-3-methylmorpholin-4-yl]propan-1-one
CID 106774255
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148000
(3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride
CID 154917434

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione (CID 77111233) is 4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)C(N)Cc1ccc(O)cc1.
What is the InChIKey of 4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione?
The InChIKey is WLRBXAWFYNPJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8-13(20)16-12(19)7-17(8)14(21)11(15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,19,20).
What are the key properties of 4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione?
4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione has a molecular weight of 291.31 g/mol, XLogP of -0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 77111233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).