4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

C21H25N3O3 — CID 70745152

IUPAC4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(CN2CCN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2=O)cc1
InChIInChI=1S/C21H25N3O3/c1-15-2-4-17(5-3-15)13-23-10-11-24(14-20(23)26)21(27)19(22)12-16-6-8-18(25)9-7-16/h2-9,19,25H,10-14,22H2,1H3/t19-/m0/s1
InChIKeyPBSGXDBKCFFGAL-IBGZPJMESA-N
MW367.45 g/mol
LogP1.44
Rot. Bonds5

About 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one (PubChem CID 70745152) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
PubChem CID70745152
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(CN2CCN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2=O)cc1
InChIInChI=1S/C21H25N3O3/c1-15-2-4-17(5-3-15)13-23-10-11-24(14-20(23)26)21(27)19(22)12-16-6-8-18(25)9-7-16/h2-9,19,25H,10-14,22H2,1H3/t19-/m0/s1
InChIKeyPBSGXDBKCFFGAL-IBGZPJMESA-N
XLogP1.44
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one with MolForge

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Related Compounds

methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96572112
(2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 150668199
4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-cyclohexylpiperazin-2-one
CID 118775809
(2R)-2-amino-3-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 59968912
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one
CID 119795947
4-(3-amino-2-methylbutanoyl)-1-[(4-chlorophenyl)methyl]piperazin-2-one;hydrochloride
CID 120501277
2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 76891869
(2S)-2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148035
(2R)-2-amino-3-(4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)propan-1-one
CID 104904641
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
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-(4-hydroxyphenyl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one (CID 70745152) is 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one is Cc1ccc(CN2CCN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2=O)cc1.
What is the InChIKey of 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one?
The InChIKey is PBSGXDBKCFFGAL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-2-4-17(5-3-15)13-23-10-11-24(14-20(23)26)21(27)19(22)12-16-6-8-18(25)9-7-16/h2-9,19,25H,10-14,22H2,1H3/t19-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one?
4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one has a molecular weight of 367.45 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 70745152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).