(3S)-3-(4-hydroxyphenyl)-1-propan-2-ylpiperazine-2,5-dione

C13H16N2O3 — CID 129498052

IUPAC(3S)-3-(4-hydroxyphenyl)-1-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)N1CC(=O)N[C@@H](c2ccc(O)cc2)C1=O
InChIInChI=1S/C13H16N2O3/c1-8(2)15-7-11(17)14-12(13(15)18)9-3-5-10(16)6-4-9/h3-6,8,12,16H,7H2,1-2H3,(H,14,17)/t12-/m0/s1
InChIKeyCQFMUQAIBGGODV-LBPRGKRZSA-N
MW248.28 g/mol
LogP0.80
Rot. Bonds2

About (3S)-3-(4-hydroxyphenyl)-1-propan-2-ylpiperazine-2,5-dione

(3S)-3-(4-hydroxyphenyl)-1-propan-2-ylpiperazine-2,5-dione (PubChem CID 129498052) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3S)-3-(4-hydroxyphenyl)-1-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-hydroxyphenyl)-1-propan-2-ylpiperazine-2,5-dione
PubChem CID129498052
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(3S)-3-(4-hydroxyphenyl)-1-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)N1CC(=O)N[C@@H](c2ccc(O)cc2)C1=O
InChIInChI=1S/C13H16N2O3/c1-8(2)15-7-11(17)14-12(13(15)18)9-3-5-10(16)6-4-9/h3-6,8,12,16H,7H2,1-2H3,(H,14,17)/t12-/m0/s1
InChIKeyCQFMUQAIBGGODV-LBPRGKRZSA-N
XLogP0.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclo(L-Pro-L-Tyr)
CID 119404
Bibp 3226
CID 5311023
L-Alanyl-L-tyrosine
CID 92946
(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione
CID 11267350
Tyrosyl alanyl-glycyl-phenylalaninamide
CID 5490373
(3S,6S)-3-Benzyl-6-(4-Hydroxy-Benzyl)-Piperazine-2,5-Dione
CID 11438306
Tyr-Ala
CID 5496455
DL-Leu-DL-Tyr
CID 273262
Val-Tyr
CID 7009555
Isoleucyltyrosine
CID 342468
Lys-Tyr
CID 7021820
Bibp-3435
CID 9869458

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxyphenyl)-1-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of (3S)-3-(4-hydroxyphenyl)-1-propan-2-ylpiperazine-2,5-dione (CID 129498052) is (3S)-3-(4-hydroxyphenyl)-1-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-3-(4-hydroxyphenyl)-1-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for (3S)-3-(4-hydroxyphenyl)-1-propan-2-ylpiperazine-2,5-dione is CC(C)N1CC(=O)N[C@@H](c2ccc(O)cc2)C1=O.
What is the InChIKey of (3S)-3-(4-hydroxyphenyl)-1-propan-2-ylpiperazine-2,5-dione?
The InChIKey is CQFMUQAIBGGODV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(2)15-7-11(17)14-12(13(15)18)9-3-5-10(16)6-4-9/h3-6,8,12,16H,7H2,1-2H3,(H,14,17)/t12-/m0/s1.
What are the key properties of (3S)-3-(4-hydroxyphenyl)-1-propan-2-ylpiperazine-2,5-dione?
(3S)-3-(4-hydroxyphenyl)-1-propan-2-ylpiperazine-2,5-dione has a molecular weight of 248.28 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxyphenyl)-1-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 129498052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).