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

C9H16N2O5S — CID 43615526

IUPAC2-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16N2O5S/c1-11(6-8(12)13)9(14)10-7-2-4-17(15,16)5-3-7/h7H,2-6H2,1H3,(H,10,14)(H,12,13)
InChIKeyFKNMDHQGVQMZRO-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.71
Rot. Bonds3

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

2-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]acetic acid (PubChem CID 43615526) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]acetic acid
PubChem CID43615526
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name2-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16N2O5S/c1-11(6-8(12)13)9(14)10-7-2-4-17(15,16)5-3-7/h7H,2-6H2,1H3,(H,10,14)(H,12,13)
InChIKeyFKNMDHQGVQMZRO-UHFFFAOYSA-N
XLogP-0.71
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]acetic acid (CID 43615526) is 2-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]acetic acid is CN(CC(=O)O)C(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]acetic acid?
The InChIKey is FKNMDHQGVQMZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-11(6-8(12)13)9(14)10-7-2-4-17(15,16)5-3-7/h7H,2-6H2,1H3,(H,10,14)(H,12,13).
What are the key properties of 2-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]acetic acid?
2-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]acetic acid has a molecular weight of 264.30 g/mol, XLogP of -0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)carbamoyl-methylamino]acetic acid is sourced from PubChem (CID 43615526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).