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

C8H11N4O4- — CID 7298356

IUPAC(2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate
SMILESCC[C@H](C(=O)[O-])N1C(=O)N[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C8H12N4O4/c1-2-3(6(13)14)12-5-4(10-8(12)16)9-7(15)11-5/h3-5H,2H2,1H3,(H,10,16)(H,13,14)(H2,9,11,15)/p-1/t3-,4+,5-/m1/s1
InChIKeyMFTQWNDYFASAIL-MROZADKFSA-M
MW227.20 g/mol
LogP-2.49
Rot. Bonds3

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

(2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate (PubChem CID 7298356) has the molecular formula C8H11N4O4- and a molecular weight of 227.20 g/mol. Its IUPAC name is (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate.

Molecular Properties

Compound Name(2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate
PubChem CID7298356
Molecular FormulaC8H11N4O4-
Molecular Weight227.20 g/mol
Exact Mass227.08
IUPAC Name(2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate
SMILESCC[C@H](C(=O)[O-])N1C(=O)N[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C8H12N4O4/c1-2-3(6(13)14)12-5-4(10-8(12)16)9-7(15)11-5/h3-5H,2H2,1H3,(H,10,16)(H,13,14)(H2,9,11,15)/p-1/t3-,4+,5-/m1/s1
InChIKeyMFTQWNDYFASAIL-MROZADKFSA-M
XLogP-2.49
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.20
LogP ≤ 5-2.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

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)-4-methylsulfanyl-butyric acid
CID 2893841
2-(2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)pentanoic acid
CID 3731225
2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-3-methyl-butyric acid
CID 3153442
(2R)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 1601494
(2S)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 7079177
(2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 25766944
2-(4,6-Dimethyl-2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)acetic acid
CID 3146912
methyl 2-(2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)propanoate
CID 3155752
2-(4,6-dimethyl-2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)butanoic acid
CID 16763409
2-(2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)butanoic acid
CID 5083034
ethyl (2S)-2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propanoate
CID 717825

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate?
The IUPAC name of (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate (CID 7298356) is (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate.
What is the SMILES notation for (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate?
The canonical SMILES for (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate is CC[C@H](C(=O)[O-])N1C(=O)N[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate?
The InChIKey is MFTQWNDYFASAIL-MROZADKFSA-M. The full InChI is InChI=1S/C8H12N4O4/c1-2-3(6(13)14)12-5-4(10-8(12)16)9-7(15)11-5/h3-5H,2H2,1H3,(H,10,16)(H,13,14)(H2,9,11,15)/p-1/t3-,4+,5-/m1/s1.
What are the key properties of (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate?
(2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate has a molecular weight of 227.20 g/mol, XLogP of -2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate is sourced from PubChem (CID 7298356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).