3-amino-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione

C10H16N2O2 — CID 142180100

IUPAC3-amino-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@H](Nc1c(N)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C10H16N2O2/c1-5(10(2,3)4)12-7-6(11)8(13)9(7)14/h5,12H,11H2,1-4H3/t5-/m0/s1
InChIKeyHSSKIKXNYSWCNO-YFKPBYRVSA-N
MW196.25 g/mol
LogP0.71
Rot. Bonds2

About 3-amino-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione

3-amino-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 142180100) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-amino-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID142180100
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name3-amino-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@H](Nc1c(N)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C10H16N2O2/c1-5(10(2,3)4)12-7-6(11)8(13)9(7)14/h5,12H,11H2,1-4H3/t5-/m0/s1
InChIKeyHSSKIKXNYSWCNO-YFKPBYRVSA-N
XLogP0.71
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 142180100) is 3-amino-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is C[C@H](Nc1c(N)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 3-amino-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is HSSKIKXNYSWCNO-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-5(10(2,3)4)12-7-6(11)8(13)9(7)14/h5,12H,11H2,1-4H3/t5-/m0/s1.
What are the key properties of 3-amino-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?
3-amino-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 196.25 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142180100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).