2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid

C13H14N2O5 — CID 171116511

IUPAC2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C13H14N2O5/c16-8-3-1-7(2-4-8)5-9-12(19)15-10(6-11(17)18)13(20)14-9/h1-4,9-10,16H,5-6H2,(H,14,20)(H,15,19)(H,17,18)/t9-,10-/m0/s1
InChIKeyYRPLZXYMHRIZFA-UWVGGRQHSA-N
MW278.26 g/mol
LogP-0.61
Rot. Bonds4

About 2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid

2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid (PubChem CID 171116511) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
PubChem CID171116511
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C13H14N2O5/c16-8-3-1-7(2-4-8)5-9-12(19)15-10(6-11(17)18)13(20)14-9/h1-4,9-10,16H,5-6H2,(H,14,20)(H,15,19)(H,17,18)/t9-,10-/m0/s1
InChIKeyYRPLZXYMHRIZFA-UWVGGRQHSA-N
XLogP-0.61
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6R)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59269972
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 11250382
2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate
CID 6950802
(3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 146035899
(3S,6S)-3-[(3-bromo-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 146020569
(3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 146020570
(3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 146020567
2-[17-benzyl-8-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 162972929
(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853681
2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 162649332
(3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 101086473

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid (CID 171116511) is 2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid is O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of 2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid?
The InChIKey is YRPLZXYMHRIZFA-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-8-3-1-7(2-4-8)5-9-12(19)15-10(6-11(17)18)13(20)14-9/h1-4,9-10,16H,5-6H2,(H,14,20)(H,15,19)(H,17,18)/t9-,10-/m0/s1.
What are the key properties of 2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid?
2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid has a molecular weight of 278.26 g/mol, XLogP of -0.61, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 171116511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).