2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid

C16H21NO6S — CID 51515598

IUPAC2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid
SMILESCCN(C(=O)COc1cc(C)ccc1C(=O)O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO6S/c1-3-17(12-6-7-24(21,22)10-12)15(18)9-23-14-8-11(2)4-5-13(14)16(19)20/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyANBIAXRNWXAKDM-GFCCVEGCSA-N
MW355.41 g/mol
LogP1.11
Rot. Bonds6

About 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid

2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid (PubChem CID 51515598) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid
PubChem CID51515598
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid
SMILESCCN(C(=O)COc1cc(C)ccc1C(=O)O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO6S/c1-3-17(12-6-7-24(21,22)10-12)15(18)9-23-14-8-11(2)4-5-13(14)16(19)20/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyANBIAXRNWXAKDM-GFCCVEGCSA-N
XLogP1.11
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16528139
2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2608587
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-naphthalen-1-yloxyacetamide
CID 7851016
2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7260038
2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78815113
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16540663
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726382
N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide
CID 40919641
2-(2-chloro-5-methylphenoxy)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 46824899

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid?
The IUPAC name of 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid (CID 51515598) is 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid is CCN(C(=O)COc1cc(C)ccc1C(=O)O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid?
The InChIKey is ANBIAXRNWXAKDM-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-3-17(12-6-7-24(21,22)10-12)15(18)9-23-14-8-11(2)4-5-13(14)16(19)20/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid?
2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid has a molecular weight of 355.41 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid is sourced from PubChem (CID 51515598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).