2-[(1,1-dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid

C10H18N2O5S — CID 55059867

IUPAC2-[(1,1-dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid
SMILESCNC(=O)CCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O5S/c1-11-9(13)2-4-12(6-10(14)15)8-3-5-18(16,17)7-8/h8H,2-7H2,1H3,(H,11,13)(H,14,15)
InChIKeyOWWCUOLKHASGPU-UHFFFAOYSA-N
MW278.33 g/mol
LogP-1.30
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid (PubChem CID 55059867) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid
PubChem CID55059867
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid
SMILESCNC(=O)CCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O5S/c1-11-9(13)2-4-12(6-10(14)15)8-3-5-18(16,17)7-8/h8H,2-7H2,1H3,(H,11,13)(H,14,15)
InChIKeyOWWCUOLKHASGPU-UHFFFAOYSA-N
XLogP-1.30
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid (CID 55059867) is 2-[(1,1-dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid is CNC(=O)CCN(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid?
The InChIKey is OWWCUOLKHASGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-11-9(13)2-4-12(6-10(14)15)8-3-5-18(16,17)7-8/h8H,2-7H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid has a molecular weight of 278.33 g/mol, XLogP of -1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[3-(methylamino)-3-oxopropyl]amino]acetic acid is sourced from PubChem (CID 55059867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).