(2,5-dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate

C11H18N2O4S2 — CID 89140280

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate
SMILESCC(C)(C)SSCC(N)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H18N2O4S2/c1-11(2,3)19-18-6-7(12)10(16)17-13-8(14)4-5-9(13)15/h7H,4-6,12H2,1-3H3
InChIKeyYTQDCUDLJWYPBV-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.10
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate

(2,5-dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate (PubChem CID 89140280) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate
PubChem CID89140280
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate
SMILESCC(C)(C)SSCC(N)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H18N2O4S2/c1-11(2,3)19-18-6-7(12)10(16)17-13-8(14)4-5-9(13)15/h7H,4-6,12H2,1-3H3
InChIKeyYTQDCUDLJWYPBV-UHFFFAOYSA-N
XLogP1.10
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate (CID 89140280) is (2,5-dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate is CC(C)(C)SSCC(N)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate?
The InChIKey is YTQDCUDLJWYPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-11(2,3)19-18-6-7(12)10(16)17-13-8(14)4-5-9(13)15/h7H,4-6,12H2,1-3H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate?
(2,5-dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate has a molecular weight of 306.41 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate is sourced from PubChem (CID 89140280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).