(2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate

C13H20N2O6S — CID 134397902

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)ON1C(=O)CCC1=O)N1CCCCS1(=O)=O
InChIInChI=1S/C13H20N2O6S/c1-9(2)12(14-7-3-4-8-22(14,19)20)13(18)21-15-10(16)5-6-11(15)17/h9,12H,3-8H2,1-2H3/t12-/m0/s1
InChIKeySAHOAKONDLKQTI-LBPRGKRZSA-N
MW332.38 g/mol
LogP0.04
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate (PubChem CID 134397902) has the molecular formula C13H20N2O6S and a molecular weight of 332.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate
PubChem CID134397902
Molecular FormulaC13H20N2O6S
Molecular Weight332.38 g/mol
Exact Mass332.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)ON1C(=O)CCC1=O)N1CCCCS1(=O)=O
InChIInChI=1S/C13H20N2O6S/c1-9(2)12(14-7-3-4-8-22(14,19)20)13(18)21-15-10(16)5-6-11(15)17/h9,12H,3-8H2,1-2H3/t12-/m0/s1
InChIKeySAHOAKONDLKQTI-LBPRGKRZSA-N
XLogP0.04
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate
CID 158531615
ethane;2-propan-2-ylthiazinane 1,1-dioxide
CID 164956679
(2,5-dioxopyrrolidin-1-yl) (2S)-2-acetyloxypropanoate
CID 122671324
(2,5-dioxopyrrolidin-1-yl) 2-methylpentanoate
CID 11206648
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate
CID 122671168
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate
CID 148858407
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
(2,5-dioxopyrrolidin-1-yl) 2-(2-methylpropanoylamino)propanoate
CID 58554575
azanide;(2,5-dioxopyrrolidin-1-yl) 2,4-dimethyl-5-oxopentanoate;yttrium(3+)
CID 20683205
(2,5-dioxopyrrolidin-1-yl) 5-amino-2,4-dimethyl-3-oxopentanoate
CID 88872212
3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanoic acid
CID 43361089
tert-butyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanoate
CID 66720483

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate (CID 134397902) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate is CC(C)[C@@H](C(=O)ON1C(=O)CCC1=O)N1CCCCS1(=O)=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate?
The InChIKey is SAHOAKONDLKQTI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O6S/c1-9(2)12(14-7-3-4-8-22(14,19)20)13(18)21-15-10(16)5-6-11(15)17/h9,12H,3-8H2,1-2H3/t12-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate has a molecular weight of 332.38 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate is sourced from PubChem (CID 134397902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).