3-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid

C11H20N2O5S — CID 55007472

IUPAC3-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-8(10(14)15)7-13(2)11(16)12-9-3-5-19(17,18)6-4-9/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyZAXQDGSRASKRAG-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.07
Rot. Bonds4

About 3-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 55007472) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID55007472
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name3-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-8(10(14)15)7-13(2)11(16)12-9-3-5-19(17,18)6-4-9/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyZAXQDGSRASKRAG-UHFFFAOYSA-N
XLogP-0.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 55007472) is 3-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NC1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ZAXQDGSRASKRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-8(10(14)15)7-13(2)11(16)12-9-3-5-19(17,18)6-4-9/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 3-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 292.36 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55007472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).