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

C9H13N4O4- — CID 135816512

IUPAC(2S)-2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate
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)/p-1/t4-,5+,6+/m0/s1
InChIKeyRLNSBVREPRFTNC-KVQBGUIXSA-M
MW241.23 g/mol
LogP-2.20
Rot. Bonds2

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

(2S)-2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate (PubChem CID 135816512) has the molecular formula C9H13N4O4- and a molecular weight of 241.23 g/mol. Its IUPAC name is (2S)-2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate.

Molecular Properties

Compound Name(2S)-2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate
PubChem CID135816512
Molecular FormulaC9H13N4O4-
Molecular Weight241.23 g/mol
Exact Mass241.09
IUPAC Name(2S)-2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate
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)/p-1/t4-,5+,6+/m0/s1
InChIKeyRLNSBVREPRFTNC-KVQBGUIXSA-M
XLogP-2.20
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 5-2.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-3,4,6-trimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 783880
3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate
CID 6921327
2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]acetic acid
CID 832255
2-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)acetohydrazide
CID 164889580
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 6581467
(3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 832248
3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 646967
4,5,7-trimethyl-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazine-3,6-dione
CID 5159286
(2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate
CID 7298356
2-[(3aS,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 124828399
(3aS,6aS)-3,6-diacetyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
CID 712333
(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 6560858

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate?
The IUPAC name of (2S)-2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate (CID 135816512) is (2S)-2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate.
What is the SMILES notation for (2S)-2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate?
The canonical SMILES for (2S)-2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate 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-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate?
The InChIKey is RLNSBVREPRFTNC-KVQBGUIXSA-M. 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)/p-1/t4-,5+,6+/m0/s1.
What are the key properties of (2S)-2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate?
(2S)-2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate has a molecular weight of 241.23 g/mol, XLogP of -2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate is sourced from PubChem (CID 135816512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).