methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-4-methylpentanoate

C11H20N2O4S — CID 11346433

IUPACmethyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1CC=CCNS1(=O)=O
InChIInChI=1S/C11H20N2O4S/c1-9(2)8-10(11(14)17-3)13-7-5-4-6-12-18(13,15)16/h4-5,9-10,12H,6-8H2,1-3H3/t10-/m0/s1
InChIKeyGVRBDOUUDIPBLG-JTQLQIEISA-N
MW276.36 g/mol
LogP0.28
Rot. Bonds4

About methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-4-methylpentanoate

methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-4-methylpentanoate (PubChem CID 11346433) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-4-methylpentanoate
PubChem CID11346433
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Namemethyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1CC=CCNS1(=O)=O
InChIInChI=1S/C11H20N2O4S/c1-9(2)8-10(11(14)17-3)13-7-5-4-6-12-18(13,15)16/h4-5,9-10,12H,6-8H2,1-3H3/t10-/m0/s1
InChIKeyGVRBDOUUDIPBLG-JTQLQIEISA-N
XLogP0.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-4-methylpentanoate (CID 11346433) is methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N1CC=CCNS1(=O)=O.
What is the InChIKey of methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-4-methylpentanoate?
The InChIKey is GVRBDOUUDIPBLG-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-9(2)8-10(11(14)17-3)13-7-5-4-6-12-18(13,15)16/h4-5,9-10,12H,6-8H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-4-methylpentanoate?
methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-4-methylpentanoate has a molecular weight of 276.36 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,1-dioxo-3,6-dihydro-2H-1,2,7-thiadiazepin-7-yl)-4-methylpentanoate is sourced from PubChem (CID 11346433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).