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

C9H14N4O4S — CID 6348304

IUPAC(2S)-2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N1C(=O)N[C@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C9H14N4O4S/c1-18-3-2-4(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
InChIKeyZIJZHICDZSWHSK-KVQBGUIXSA-N
MW274.30 g/mol
LogP-0.82
Rot. Bonds5

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

(2S)-2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid (PubChem CID 6348304) has the molecular formula C9H14N4O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is (2S)-2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
PubChem CID6348304
Molecular FormulaC9H14N4O4S
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC Name(2S)-2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N1C(=O)N[C@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C9H14N4O4S/c1-18-3-2-4(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
InChIKeyZIJZHICDZSWHSK-KVQBGUIXSA-N
XLogP-0.82
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 3731225
2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-3-methyl-butyric acid
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(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
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid (CID 6348304) is (2S)-2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid is CSCC[C@@H](C(=O)O)N1C(=O)N[C@H]2NC(=O)N[C@@H]21.
What is the InChIKey of (2S)-2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid?
The InChIKey is ZIJZHICDZSWHSK-KVQBGUIXSA-N. The full InChI is InChI=1S/C9H14N4O4S/c1-18-3-2-4(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,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid?
(2S)-2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid has a molecular weight of 274.30 g/mol, XLogP of -0.82, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 6348304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).