2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid

C8H11N5O5 — CID 7021952

IUPAC2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN1C(=O)N[C@@H]2NC(=O)N[C@H]21
InChIInChI=1S/C8H11N5O5/c14-3(9-1-4(15)16)2-13-6-5(11-8(13)18)10-7(17)12-6/h5-6H,1-2H2,(H,9,14)(H,11,18)(H,15,16)(H2,10,12,17)/t5-,6-/m0/s1
InChIKeyCXCKOTGRTPLISC-WDSKDSINSA-N
MW257.21 g/mol
LogP-2.82
Rot. Bonds4

About 2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid

2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid (PubChem CID 7021952) has the molecular formula C8H11N5O5 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid
PubChem CID7021952
Molecular FormulaC8H11N5O5
Molecular Weight257.21 g/mol
Exact Mass257.08
IUPAC Name2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN1C(=O)N[C@@H]2NC(=O)N[C@H]21
InChIInChI=1S/C8H11N5O5/c14-3(9-1-4(15)16)2-13-6-5(11-8(13)18)10-7(17)12-6/h5-6H,1-2H2,(H,9,14)(H,11,18)(H,15,16)(H2,10,12,17)/t5-,6-/m0/s1
InChIKeyCXCKOTGRTPLISC-WDSKDSINSA-N
XLogP-2.82
TPSA139.87 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 5-2.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid with MolForge

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Related Compounds

(2,5-Dioxo-hexahydro-imidazo[4,5-d]-imidazol-1-yl)-acetic acid
CID 3146910
(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-acetic acid ethyl ester
CID 654665
2-[(2R)-2-(aminomethyl)-2-hydroxy-4,5-dioxoimidazolidin-1-yl]acetic acid
CID 131704182
2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-propionic acid
CID 3146917
[2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-acetylamino]-acetic acid
CID 3146913
2-(4,6-Dimethyl-2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)acetic acid
CID 3146912
methyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate
CID 5021034
2-(2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)butanoic acid
CID 5083034
Imidazolidine-1,2-dicarboxylic acid
CID 20264964
Disodium;2-[4-(carboxylatomethyl)-3,8-dioxo-1,4,6,9-tetrazaspiro[4.4]nonan-9-yl]acetate
CID 60086958
2-[Carboxymethyl-[2-(2-oxoimidazolidin-1-yl)ethyl]amino]acetic acid
CID 89863589
2-[3,4,6-Tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid
CID 122583241

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid (CID 7021952) is 2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid is O=C(O)CNC(=O)CN1C(=O)N[C@@H]2NC(=O)N[C@H]21.
What is the InChIKey of 2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid?
The InChIKey is CXCKOTGRTPLISC-WDSKDSINSA-N. The full InChI is InChI=1S/C8H11N5O5/c14-3(9-1-4(15)16)2-13-6-5(11-8(13)18)10-7(17)12-6/h5-6H,1-2H2,(H,9,14)(H,11,18)(H,15,16)(H2,10,12,17)/t5-,6-/m0/s1.
What are the key properties of 2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid?
2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid has a molecular weight of 257.21 g/mol, XLogP of -2.82, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 7021952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).