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

C9H17NO5S — CID 20993120

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO5S/c1-15-4-3-10(6-9(11)12)8-2-5-16(13,14)7-8/h8H,2-7H2,1H3,(H,11,12)
InChIKeyZTRCHLOXMJDTCB-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.79
Rot. Bonds6

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

2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]acetic acid (PubChem CID 20993120) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]acetic acid
PubChem CID20993120
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO5S/c1-15-4-3-10(6-9(11)12)8-2-5-16(13,14)7-8/h8H,2-7H2,1H3,(H,11,12)
InChIKeyZTRCHLOXMJDTCB-UHFFFAOYSA-N
XLogP-0.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]acetic acid (CID 20993120) is 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]acetic acid?
The InChIKey is ZTRCHLOXMJDTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-15-4-3-10(6-9(11)12)8-2-5-16(13,14)7-8/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]acetic acid has a molecular weight of 251.30 g/mol, XLogP of -0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 20993120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).