2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid

C16H20N2O7S — CID 120580812

IUPAC2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid
SMILESCOCCN1C(=O)c2ccc(C(=O)N(CC(=O)O)C(C)C)cc2S1(=O)=O
InChIInChI=1S/C16H20N2O7S/c1-10(2)17(9-14(19)20)15(21)11-4-5-12-13(8-11)26(23,24)18(16(12)22)6-7-25-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyGKJGQQRYTGYJRI-UHFFFAOYSA-N
MW384.41 g/mol
LogP0.41
Rot. Bonds7

About 2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid

2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid (PubChem CID 120580812) has the molecular formula C16H20N2O7S and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid
PubChem CID120580812
Molecular FormulaC16H20N2O7S
Molecular Weight384.41 g/mol
Exact Mass384.10
IUPAC Name2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid
SMILESCOCCN1C(=O)c2ccc(C(=O)N(CC(=O)O)C(C)C)cc2S1(=O)=O
InChIInChI=1S/C16H20N2O7S/c1-10(2)17(9-14(19)20)15(21)11-4-5-12-13(8-11)26(23,24)18(16(12)22)6-7-25-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyGKJGQQRYTGYJRI-UHFFFAOYSA-N
XLogP0.41
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid with MolForge

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Related Compounds

2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 119189318
N-(3-aminobutyl)-2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119497667
2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid
CID 119189523
N-(3-amino-2,2-dimethylpropyl)-2-(2-methoxyethyl)-N-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 119655124
1,1,3-trioxo-2-(2-propan-2-yloxyethyl)-1,2-benzothiazole-6-carboxylic acid
CID 115578177
[(1S)-2,2-difluoro-1-phenylethyl] 2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 166228058
2-[ethyl-(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]acetic acid
CID 119206140
6-amino-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 62389705
2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 3605604
2-(2-methoxyethyl)-1,1,3-trioxo-N-propyl-N-pyrrolidin-3-yl-1,2-benzothiazole-6-carboxamide
CID 119531761
6-[2-(aminomethyl)piperidine-1-carbonyl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 119468267
2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid
CID 119197950

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid (CID 120580812) is 2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid is COCCN1C(=O)c2ccc(C(=O)N(CC(=O)O)C(C)C)cc2S1(=O)=O.
What is the InChIKey of 2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid?
The InChIKey is GKJGQQRYTGYJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7S/c1-10(2)17(9-14(19)20)15(21)11-4-5-12-13(8-11)26(23,24)18(16(12)22)6-7-25-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid?
2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid has a molecular weight of 384.41 g/mol, XLogP of 0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120580812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).