[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate

C19H19N3O5S — CID 8519913

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESC[C@H](OC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1
InChIInChI=1S/C19H19N3O5S/c1-13(19(24)20-14-8-4-3-5-9-14)27-17(23)12-22(2)18-15-10-6-7-11-16(15)28(25,26)21-18/h3-11,13H,12H2,1-2H3,(H,20,24)/t13-/m0/s1
InChIKeyHTTNLXMZGRITTG-ZDUSSCGKSA-N
MW401.44 g/mol
LogP1.64
Rot. Bonds5

About [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate

[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (PubChem CID 8519913) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
PubChem CID8519913
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESC[C@H](OC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1
InChIInChI=1S/C19H19N3O5S/c1-13(19(24)20-14-8-4-3-5-9-14)27-17(23)12-22(2)18-15-10-6-7-11-16(15)28(25,26)21-18/h3-11,13H,12H2,1-2H3,(H,20,24)/t13-/m0/s1
InChIKeyHTTNLXMZGRITTG-ZDUSSCGKSA-N
XLogP1.64
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate with MolForge

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 55748872
N-(4-tert-butylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 9192067
N-butan-2-yl-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 78811773
cyanomethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519671
methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]acetate
CID 62007051
N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride
CID 119582023
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 8938230
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 40714516
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 9482296
[(2S)-1-anilino-1-oxopropan-2-yl] acetate
CID 7000051
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-pentylacetamide
CID 29196301
(2,4-dichlorophenyl)methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519686

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (CID 8519913) is [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is C[C@H](OC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The InChIKey is HTTNLXMZGRITTG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-13(19(24)20-14-8-4-3-5-9-14)27-17(23)12-22(2)18-15-10-6-7-11-16(15)28(25,26)21-18/h3-11,13H,12H2,1-2H3,(H,20,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate has a molecular weight of 401.44 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is sourced from PubChem (CID 8519913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).