3-amino-3-(4-amino-1,1-dioxothiolan-3-yl)-2,2-dimethyl-N-(2-methylsulfonylethyl)propanamide

C12H25N3O5S2 — CID 123289291

IUPAC3-amino-3-(4-amino-1,1-dioxothiolan-3-yl)-2,2-dimethyl-N-(2-methylsulfonylethyl)propanamide
SMILESCC(C)(C(=O)NCCS(C)(=O)=O)C(N)C1CS(=O)(=O)CC1N
InChIInChI=1S/C12H25N3O5S2/c1-12(2,11(16)15-4-5-21(3,17)18)10(14)8-6-22(19,20)7-9(8)13/h8-10H,4-7,13-14H2,1-3H3,(H,15,16)
InChIKeyBAOPBHSCTDTCRQ-UHFFFAOYSA-N
MW355.48 g/mol
LogP-2.13
Rot. Bonds6

About 3-amino-3-(4-amino-1,1-dioxothiolan-3-yl)-2,2-dimethyl-N-(2-methylsulfonylethyl)propanamide

3-amino-3-(4-amino-1,1-dioxothiolan-3-yl)-2,2-dimethyl-N-(2-methylsulfonylethyl)propanamide (PubChem CID 123289291) has the molecular formula C12H25N3O5S2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-amino-3-(4-amino-1,1-dioxothiolan-3-yl)-2,2-dimethyl-N-(2-methylsulfonylethyl)propanamide.

Molecular Properties

Compound Name3-amino-3-(4-amino-1,1-dioxothiolan-3-yl)-2,2-dimethyl-N-(2-methylsulfonylethyl)propanamide
PubChem CID123289291
Molecular FormulaC12H25N3O5S2
Molecular Weight355.48 g/mol
Exact Mass355.12
IUPAC Name3-amino-3-(4-amino-1,1-dioxothiolan-3-yl)-2,2-dimethyl-N-(2-methylsulfonylethyl)propanamide
SMILESCC(C)(C(=O)NCCS(C)(=O)=O)C(N)C1CS(=O)(=O)CC1N
InChIInChI=1S/C12H25N3O5S2/c1-12(2,11(16)15-4-5-21(3,17)18)10(14)8-6-22(19,20)7-9(8)13/h8-10H,4-7,13-14H2,1-3H3,(H,15,16)
InChIKeyBAOPBHSCTDTCRQ-UHFFFAOYSA-N
XLogP-2.13
TPSA149.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-amino-1,1-dioxothiolan-3-yl)-2,2-dimethyl-N-(2-methylsulfonylethyl)propanamide?
The IUPAC name of 3-amino-3-(4-amino-1,1-dioxothiolan-3-yl)-2,2-dimethyl-N-(2-methylsulfonylethyl)propanamide (CID 123289291) is 3-amino-3-(4-amino-1,1-dioxothiolan-3-yl)-2,2-dimethyl-N-(2-methylsulfonylethyl)propanamide.
What is the SMILES notation for 3-amino-3-(4-amino-1,1-dioxothiolan-3-yl)-2,2-dimethyl-N-(2-methylsulfonylethyl)propanamide?
The canonical SMILES for 3-amino-3-(4-amino-1,1-dioxothiolan-3-yl)-2,2-dimethyl-N-(2-methylsulfonylethyl)propanamide is CC(C)(C(=O)NCCS(C)(=O)=O)C(N)C1CS(=O)(=O)CC1N.
What is the InChIKey of 3-amino-3-(4-amino-1,1-dioxothiolan-3-yl)-2,2-dimethyl-N-(2-methylsulfonylethyl)propanamide?
The InChIKey is BAOPBHSCTDTCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O5S2/c1-12(2,11(16)15-4-5-21(3,17)18)10(14)8-6-22(19,20)7-9(8)13/h8-10H,4-7,13-14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-3-(4-amino-1,1-dioxothiolan-3-yl)-2,2-dimethyl-N-(2-methylsulfonylethyl)propanamide?
3-amino-3-(4-amino-1,1-dioxothiolan-3-yl)-2,2-dimethyl-N-(2-methylsulfonylethyl)propanamide has a molecular weight of 355.48 g/mol, XLogP of -2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-amino-1,1-dioxothiolan-3-yl)-2,2-dimethyl-N-(2-methylsulfonylethyl)propanamide is sourced from PubChem (CID 123289291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).