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

C9H14N4O4 — CID 6558440

IUPAC(2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]pentanoic acid
SMILESCCC[C@@H](C(=O)O)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C9H14N4O4/c1-2-3-4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h4-6H,2-3H2,1H3,(H,11,17)(H,14,15)(H2,10,12,16)/t4-,5-,6+/m0/s1
InChIKeyYOYKUHMQUZPPKW-HCWXCVPCSA-N
MW242.23 g/mol
LogP-0.77
Rot. Bonds4

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

(2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]pentanoic acid (PubChem CID 6558440) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is (2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]pentanoic acid
PubChem CID6558440
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name(2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]pentanoic acid
SMILESCCC[C@@H](C(=O)O)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C9H14N4O4/c1-2-3-4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h4-6H,2-3H2,1H3,(H,11,17)(H,14,15)(H2,10,12,16)/t4-,5-,6+/m0/s1
InChIKeyYOYKUHMQUZPPKW-HCWXCVPCSA-N
XLogP-0.77
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoic acid
CID 5083034
(2R)-2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 7282409
(2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate
CID 7298356
dimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate
CID 617785
2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid
CID 139846064
2-(4-methylpiperidin-1-yl)pentanoic acid
CID 43866458
2-[4-(hydroxymethyl)piperidin-1-yl]pentanoic acid
CID 83040756
2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 4179650
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid
CID 61036813
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-(2-ethyl-3-oxopiperazin-1-yl)pentanoic acid
CID 83040885
2-[(2S,3R)-2-(4-chlorophenyl)-3-ethynyl-5-oxomorpholin-4-yl]pentanoic acid
CID 118622971

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]pentanoic acid?
The IUPAC name of (2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]pentanoic acid (CID 6558440) is (2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]pentanoic acid?
The canonical SMILES for (2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]pentanoic acid is CCC[C@@H](C(=O)O)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of (2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]pentanoic acid?
The InChIKey is YOYKUHMQUZPPKW-HCWXCVPCSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-2-3-4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h4-6H,2-3H2,1H3,(H,11,17)(H,14,15)(H2,10,12,16)/t4-,5-,6+/m0/s1.
What are the key properties of (2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]pentanoic acid?
(2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]pentanoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]pentanoic acid is sourced from PubChem (CID 6558440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).