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

C11H20N2O5S — CID 63923795

IUPAC3-[(1,1-dioxothian-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CCCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-8(10(14)15)6-13(2)11(16)12-9-4-3-5-19(17,18)7-9/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyBEWQEPXMDDDAAK-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.07
Rot. Bonds4

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

3-[(1,1-dioxothian-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 63923795) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothian-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID63923795
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name3-[(1,1-dioxothian-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CCCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-8(10(14)15)6-13(2)11(16)12-9-4-3-5-19(17,18)7-9/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyBEWQEPXMDDDAAK-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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Related Compounds

2-[(1,1-Dioxothian-4-yl)carbamoyl-methylamino]acetic acid
CID 43615526
4-[(1,1-Dioxothian-4-yl)carbamoyl-methylamino]butanoic acid
CID 43615527
(2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid
CID 54991467
3-[(1,1-Dioxothiolan-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007365
3-[(1,1-Dioxothian-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007472
2-Methyl-3-[methyl(2-methylsulfonylethylcarbamoyl)amino]propanoic acid
CID 55007714
3-[(1,1-Dioxothian-4-yl)carbamoylamino]-2-methylpropanoic acid
CID 55105122
3-[[(1,1-Dioxothiolan-3-yl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 55105123
3-[Ethyl(3-methylsulfonylpropylcarbamoyl)amino]butanoic acid
CID 55123050
3-[Methyl(3-methylsulfonylpropylcarbamoyl)amino]propanoic acid
CID 55135032
1-[(1,1-Dioxothian-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55150453
3-[(1,1-Dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 61181149

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1,1-dioxothian-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 63923795) is 3-[(1,1-dioxothian-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothian-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1,1-dioxothian-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NC1CCCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 3-[(1,1-dioxothian-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is BEWQEPXMDDDAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-8(10(14)15)6-13(2)11(16)12-9-4-3-5-19(17,18)7-9/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 3-[(1,1-dioxothian-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(1,1-dioxothian-3-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-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 63923795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).