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

C11H21NO5S — CID 20988639

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-methylpropanoic acid
SMILESCOCCN(C1CCS(=O)(=O)C1)C(C)(C)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-11(2,10(13)14)12(5-6-17-3)9-4-7-18(15,16)8-9/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyFDBPUGPKKQRTRC-UHFFFAOYSA-N
MW279.36 g/mol
LogP-0.01
Rot. Bonds6

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

2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-methylpropanoic acid (PubChem CID 20988639) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-methylpropanoic acid
PubChem CID20988639
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-methylpropanoic acid
SMILESCOCCN(C1CCS(=O)(=O)C1)C(C)(C)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-11(2,10(13)14)12(5-6-17-3)9-4-7-18(15,16)8-9/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyFDBPUGPKKQRTRC-UHFFFAOYSA-N
XLogP-0.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 5-0.01
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]-2-methylpropanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-methylpropanoic acid (CID 20988639) is 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-methylpropanoic acid is COCCN(C1CCS(=O)(=O)C1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-methylpropanoic acid?
The InChIKey is FDBPUGPKKQRTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-11(2,10(13)14)12(5-6-17-3)9-4-7-18(15,16)8-9/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-methylpropanoic acid?
2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-methylpropanoic acid has a molecular weight of 279.36 g/mol, XLogP of -0.01, 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]-2-methylpropanoic acid is sourced from PubChem (CID 20988639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).