2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxopiperazin-2-yl]acetic acid

C8H10N2O6 — CID 6993096

IUPAC2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxopiperazin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C8H10N2O6/c11-5(12)1-3-7(15)10-4(2-6(13)14)8(16)9-3/h3-4H,1-2H2,(H,9,16)(H,10,15)(H,11,12)(H,13,14)/t3-,4-/m0/s1
InChIKeyNMAZZUSURHBTKP-IMJSIDKUSA-N
MW230.18 g/mol
LogP-2.08
Rot. Bonds4

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

2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxopiperazin-2-yl]acetic acid (PubChem CID 6993096) has the molecular formula C8H10N2O6 and a molecular weight of 230.18 g/mol. Its IUPAC name is 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxopiperazin-2-yl]acetic acid
PubChem CID6993096
Molecular FormulaC8H10N2O6
Molecular Weight230.18 g/mol
Exact Mass230.05
IUPAC Name2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxopiperazin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C8H10N2O6/c11-5(12)1-3-7(15)10-4(2-6(13)14)8(16)9-3/h3-4H,1-2H2,(H,9,16)(H,10,15)(H,11,12)(H,13,14)/t3-,4-/m0/s1
InChIKeyNMAZZUSURHBTKP-IMJSIDKUSA-N
XLogP-2.08
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Aspartylglycine
CID 151148
Methyl 2-(3-oxopiperazin-2-yl)acetate
CID 2998378
Glycyl-L-asparagine
CID 99282
(3S)-3-amino-3-((carboxymethyl)carbamoyl)propanoic acid
CID 302429
Aspartyl-aspartic acid
CID 471583
NoName_1308
CID 332965
Asn-Asp
CID 25145403
Ethyl 2-(3-oxopiperazin-2-yl)acetate
CID 544550
beta-Aspartylaspartic acid
CID 274178
Ala-Asn
CID 1549441
Aspartylalanine
CID 5491963
Aspartyl-asparagine
CID 18218190

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxopiperazin-2-yl]acetic acid (CID 6993096) is 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxopiperazin-2-yl]acetic acid is O=C(O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O.
What is the InChIKey of 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxopiperazin-2-yl]acetic acid?
The InChIKey is NMAZZUSURHBTKP-IMJSIDKUSA-N. The full InChI is InChI=1S/C8H10N2O6/c11-5(12)1-3-7(15)10-4(2-6(13)14)8(16)9-3/h3-4H,1-2H2,(H,9,16)(H,10,15)(H,11,12)(H,13,14)/t3-,4-/m0/s1.
What are the key properties of 2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxopiperazin-2-yl]acetic acid?
2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxopiperazin-2-yl]acetic acid has a molecular weight of 230.18 g/mol, XLogP of -2.08, 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-(carboxymethyl)-3,6-dioxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 6993096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).