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

C7H13NO4S — CID 3098779

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO4S/c1-8(4-7(9)10)6-2-3-13(11,12)5-6/h6H,2-5H2,1H3,(H,9,10)
InChIKeyYKGBSBFRRDPBPB-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.81
Rot. Bonds3

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

2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid (PubChem CID 3098779) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid
PubChem CID3098779
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO4S/c1-8(4-7(9)10)6-2-3-13(11,12)5-6/h6H,2-5H2,1H3,(H,9,10)
InChIKeyYKGBSBFRRDPBPB-UHFFFAOYSA-N
XLogP-0.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid (CID 3098779) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid is CN(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid?
The InChIKey is YKGBSBFRRDPBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-8(4-7(9)10)6-2-3-13(11,12)5-6/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid has a molecular weight of 207.25 g/mol, XLogP of -0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid is sourced from PubChem (CID 3098779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).