2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid

C13H15NO4S — CID 125151997

IUPAC2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)[C@H]1CSc2ccccc2O1)C(=O)O
InChIInChI=1S/C13H15NO4S/c1-13(2,12(16)17)14-11(15)9-7-19-10-6-4-3-5-8(10)18-9/h3-6,9H,7H2,1-2H3,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyMLUPPEYCXIKKNB-SECBINFHSA-N
MW281.33 g/mol
LogP1.52
Rot. Bonds3

About 2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid

2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 125151997) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID125151997
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)[C@H]1CSc2ccccc2O1)C(=O)O
InChIInChI=1S/C13H15NO4S/c1-13(2,12(16)17)14-11(15)9-7-19-10-6-4-3-5-8(10)18-9/h3-6,9H,7H2,1-2H3,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyMLUPPEYCXIKKNB-SECBINFHSA-N
XLogP1.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(1-tert-butylbenzimidazol-2-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
CID 97010182
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone
CID 106600800
(2R)-N-[(2S)-2-benzyl-3-hydroxypropyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
CID 95772100
(2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
CID 96997978
2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid
CID 119230953
2-[[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 125154130
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 95325817
2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone
CID 106600705
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-propan-2-yloxyethanone
CID 106600878
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentan-1-one
CID 107896448
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone
CID 106600749
N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
CID 102554923

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid (CID 125151997) is 2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)[C@H]1CSc2ccccc2O1)C(=O)O.
What is the InChIKey of 2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is MLUPPEYCXIKKNB-SECBINFHSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-13(2,12(16)17)14-11(15)9-7-19-10-6-4-3-5-8(10)18-9/h3-6,9H,7H2,1-2H3,(H,14,15)(H,16,17)/t9-/m1/s1.
What are the key properties of 2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 125151997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).