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

C7H10N4O4 — CID 1255331

IUPAC3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)N[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C7H10N4O4/c12-3(13)1-2-11-5-4(9-7(11)15)8-6(14)10-5/h4-5H,1-2H2,(H,9,15)(H,12,13)(H2,8,10,14)/t4-,5+/m1/s1
InChIKeyVKJHKVYLLWVYJU-UHNVWZDZSA-N
MW214.18 g/mol
LogP-1.55
Rot. Bonds3

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

3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoic acid (PubChem CID 1255331) has the molecular formula C7H10N4O4 and a molecular weight of 214.18 g/mol. Its IUPAC name is 3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoic acid
PubChem CID1255331
Molecular FormulaC7H10N4O4
Molecular Weight214.18 g/mol
Exact Mass214.07
IUPAC Name3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)N[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C7H10N4O4/c12-3(13)1-2-11-5-4(9-7(11)15)8-6(14)10-5/h4-5H,1-2H2,(H,9,15)(H,12,13)(H2,8,10,14)/t4-,5+/m1/s1
InChIKeyVKJHKVYLLWVYJU-UHNVWZDZSA-N
XLogP-1.55
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate
CID 6948548
(2S)-5-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-2-aminopentanoic acid
CID 7300382
2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
CID 7071328
2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
CID 7071327
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
(3aR,6aS)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one
CID 1239001
4-(propan-2-yloxymethyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 66779108
4-(2-methylbutyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 18339352
2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(2S)-butan-2-yl]acetamide
CID 5439337
2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide
CID 714782
(2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]pentanoic acid
CID 6558440
3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid
CID 105451971

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoic acid?
The IUPAC name of 3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoic acid (CID 1255331) is 3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoic acid?
The canonical SMILES for 3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoic acid is O=C(O)CCN1C(=O)N[C@H]2NC(=O)N[C@H]21.
What is the InChIKey of 3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoic acid?
The InChIKey is VKJHKVYLLWVYJU-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H10N4O4/c12-3(13)1-2-11-5-4(9-7(11)15)8-6(14)10-5/h4-5H,1-2H2,(H,9,15)(H,12,13)(H2,8,10,14)/t4-,5+/m1/s1.
What are the key properties of 3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoic acid?
3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoic acid has a molecular weight of 214.18 g/mol, XLogP of -1.55, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 1255331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).