2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid

C9H14N2O4 — CID 139957138

IUPAC2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid
SMILESCCC(C[C@H]1NC(=O)CNC1=O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-2-5(9(14)15)3-6-8(13)10-4-7(12)11-6/h5-6H,2-4H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t5?,6-/m1/s1
InChIKeyRDNWCDNTAQUENY-PRJDIBJQSA-N
MW214.22 g/mol
LogP-0.90
Rot. Bonds4

About 2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid

2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid (PubChem CID 139957138) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid
PubChem CID139957138
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid
SMILESCCC(C[C@H]1NC(=O)CNC1=O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-2-5(9(14)15)3-6-8(13)10-4-7(12)11-6/h5-6H,2-4H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t5?,6-/m1/s1
InChIKeyRDNWCDNTAQUENY-PRJDIBJQSA-N
XLogP-0.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,6-dioxopiperazin-2-yl)acetic acid
CID 67867045
2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid
CID 7408478
(3S)-3-(2-hydroxyethyl)piperazine-2,5-dione
CID 16639267
trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 154446648
3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
CID 164931460
2-[(4-hydroxycyclohexyl)methyl]butanoic acid
CID 142704422
(3R)-3-butan-2-ylpiperazine-2,5-dione
CID 77105669
(3R)-3-[(2S)-butan-2-yl]piperazine-2,5-dione
CID 129365875
15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 73108759
(3R)-3-benzylpiperazine-2,5-dione
CID 928691
2-[(1-ethylpiperidin-4-yl)methyl]butanoic acid
CID 83983047
N-[3-[(2S,5S,8S)-5,8-bis[3-[acetyl(oxido)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-oxidoacetamide
CID 121489512

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid?
The IUPAC name of 2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid (CID 139957138) is 2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid?
The canonical SMILES for 2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid is CCC(C[C@H]1NC(=O)CNC1=O)C(=O)O.
What is the InChIKey of 2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid?
The InChIKey is RDNWCDNTAQUENY-PRJDIBJQSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-2-5(9(14)15)3-6-8(13)10-4-7(12)11-6/h5-6H,2-4H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t5?,6-/m1/s1.
What are the key properties of 2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid?
2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid is sourced from PubChem (CID 139957138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).