3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid

C9H14N4O4 — CID 686189

IUPAC3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid
SMILESCN1C(=O)N(C)[C@H]2NC(=O)N(CCC(=O)O)[C@H]21
InChIInChI=1S/C9H14N4O4/c1-11-6-7(12(2)9(11)17)13(8(16)10-6)4-3-5(14)15/h6-7H,3-4H2,1-2H3,(H,10,16)(H,14,15)/t6-,7-/m1/s1
InChIKeyQRKHBERBUZETSB-RNFRBKRXSA-N
MW242.23 g/mol
LogP-0.86
Rot. Bonds3

About 3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid

3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid (PubChem CID 686189) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid
PubChem CID686189
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid
SMILESCN1C(=O)N(C)[C@H]2NC(=O)N(CCC(=O)O)[C@H]21
InChIInChI=1S/C9H14N4O4/c1-11-6-7(12(2)9(11)17)13(8(16)10-6)4-3-5(14)15/h6-7H,3-4H2,1-2H3,(H,10,16)(H,14,15)/t6-,7-/m1/s1
InChIKeyQRKHBERBUZETSB-RNFRBKRXSA-N
XLogP-0.86
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-butyric acid
CID 647796
2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-propionic acid
CID 3146917
3-(2,5-Dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)propanoic acid
CID 536752
3-(4,6-Dimethyl-2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)propanoic acid
CID 535877
4-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)butanoic acid
CID 4201838
Methyl 3-{2,5-dioxo-octahydro-[1,3]diazolo[4,5-D]imidazol-1-YL}propanoate
CID 3411304
2-(2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)butanoic acid
CID 5083034
4-(4,6-diethyl-2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)butanoic acid
CID 5295186
3-[3,4,6-Tris(2-carboxyethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propanoic acid
CID 102111133
1-(2-Aminoethyl)imidazolidin-2-one;3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propanoic acid
CID 159816684
3-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid
CID 686188
3-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid
CID 686190

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid?
The IUPAC name of 3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid (CID 686189) is 3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid?
The canonical SMILES for 3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid is CN1C(=O)N(C)[C@H]2NC(=O)N(CCC(=O)O)[C@H]21.
What is the InChIKey of 3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid?
The InChIKey is QRKHBERBUZETSB-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-11-6-7(12(2)9(11)17)13(8(16)10-6)4-3-5(14)15/h6-7H,3-4H2,1-2H3,(H,10,16)(H,14,15)/t6-,7-/m1/s1.
What are the key properties of 3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid?
3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid is sourced from PubChem (CID 686189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).