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

C9H14N4O4 — CID 905842

IUPAC(2S)-2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1C(=O)N[C@@H]2[C@H]1N(C)C(=O)N2C
InChIInChI=1S/C9H14N4O4/c1-4(7(14)15)13-6-5(10-8(13)16)11(2)9(17)12(6)3/h4-6H,1-3H3,(H,10,16)(H,14,15)/t4-,5-,6-/m0/s1
InChIKeyRLNSBVREPRFTNC-ZLUOBGJFSA-N
MW242.24 g/mol
LogP-0.87
Rot. Bonds2

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

(2S)-2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid (PubChem CID 905842) has the molecular formula C9H14N4O4 and a molecular weight of 242.24 g/mol. Its IUPAC name is (2S)-2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid
PubChem CID905842
Molecular FormulaC9H14N4O4
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name(2S)-2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1C(=O)N[C@@H]2[C@H]1N(C)C(=O)N2C
InChIInChI=1S/C9H14N4O4/c1-4(7(14)15)13-6-5(10-8(13)16)11(2)9(17)12(6)3/h4-6H,1-3H3,(H,10,16)(H,14,15)/t4-,5-,6-/m0/s1
InChIKeyRLNSBVREPRFTNC-ZLUOBGJFSA-N
XLogP-0.87
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-Dioxo-hexahydro-imidazo[4,5-d]-imidazol-1-yl)-acetic acid
CID 3146910
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
3-(4,6-Dimethyl-2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)propanoic acid
CID 535877
[2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-acetylamino]-acetic acid
CID 3146913
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid (CID 905842) is (2S)-2-[(3aS,6aS)-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 (2S)-2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid is C[C@@H](C(=O)O)N1C(=O)N[C@@H]2[C@H]1N(C)C(=O)N2C.
What is the InChIKey of (2S)-2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid?
The InChIKey is RLNSBVREPRFTNC-ZLUOBGJFSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-4(7(14)15)13-6-5(10-8(13)16)11(2)9(17)12(6)3/h4-6H,1-3H3,(H,10,16)(H,14,15)/t4-,5-,6-/m0/s1.
What are the key properties of (2S)-2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid?
(2S)-2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid has a molecular weight of 242.24 g/mol, XLogP of -0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoic acid is sourced from PubChem (CID 905842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).