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

C12H21NO5S — CID 60839895

IUPAC2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CCCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO5S/c14-12(15)8-13(7-11-3-1-2-5-18-11)10-4-6-19(16,17)9-10/h10-11H,1-9H2,(H,14,15)
InChIKeyLSSKFHXETPJASC-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.13
Rot. Bonds5

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

2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid (PubChem CID 60839895) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid
PubChem CID60839895
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CCCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO5S/c14-12(15)8-13(7-11-3-1-2-5-18-11)10-4-6-19(16,17)9-10/h10-11H,1-9H2,(H,14,15)
InChIKeyLSSKFHXETPJASC-UHFFFAOYSA-N
XLogP0.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-[2-(oxolan-2-yl)ethyl]amino]acetic acid
CID 65162087
2-[cyclobutylmethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65459687
2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-N-phenylacetamide
CID 164663511
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[methyl(oxan-2-ylmethyl)amino]acetamide
CID 86825156
2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-N-(4-fluorophenyl)acetamide
CID 164663354
2-[cyclohexyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409966
3-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95150130
2-[cyclopropyl(ethyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94025370
N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide
CID 112800421
cis-(1R,2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119750
2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62312163
2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
CID 81114361

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid (CID 60839895) is 2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid is O=C(O)CN(CC1CCCCO1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid?
The InChIKey is LSSKFHXETPJASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c14-12(15)8-13(7-11-3-1-2-5-18-11)10-4-6-19(16,17)9-10/h10-11H,1-9H2,(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid has a molecular weight of 291.37 g/mol, XLogP of 0.13, 5 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)-(oxan-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 60839895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).