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5845-66-9 | (S)-3-(4-hydroxybenzyl)piperazine-2,5-dione
CAS No: 5845-66-9 Catalog No: AG003AC3 MDL No:
Product Description
Catalog Number:
AG003AC3
Chemical Name:
(S)-3-(4-hydroxybenzyl)piperazine-2,5-dione
CAS Number:
5845-66-9
Molecular Formula:
C11H12N2O3
Molecular Weight:
220.2246
IUPAC Name:
(3S)-3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
InChI:
InChI=1S/C11H12N2O3/c14-8-3-1-7(2-4-8)5-9-11(16)12-6-10(15)13-9/h1-4,9,14H,5-6H2,(H,12,16)(H,13,15)/t9-/m0/s1
InChI Key:
QHLSAVHDWSYPEP-VIFPVBQESA-N
SMILES:
O=C1NCC(=O)N[C@H]1Cc1ccc(cc1)O
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
220.085g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
220.228g/mol
Monoisotopic Mass:
220.085g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
Literature
| Title | Journal |
|---|---|
| Uptake of cyclic dipeptide by PEPT1 in Caco-2 cells: phenolic hydroxyl group of substrate enhances affinity for PEPT1. | The Journal of pharmacy and pharmacology 20020901 |
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