(2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid

C22H19NO5S2 — CID 15487605

IUPAC(2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid
SMILESO=C(O)[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C22H19NO5S2/c24-22(25)17(12-10-15-6-2-1-3-7-15)23-30(26,27)16-11-13-19-21(14-16)29-20-9-5-4-8-18(20)28-19/h1-9,11,13-14,17,23H,10,12H2,(H,24,25)/t17-/m0/s1
InChIKeyTXMAYGLFMDYBJM-KRWDZBQOSA-N
MW441.53 g/mol
LogP4.31
Rot. Bonds7

About (2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid

(2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid (PubChem CID 15487605) has the molecular formula C22H19NO5S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid
PubChem CID15487605
Molecular FormulaC22H19NO5S2
Molecular Weight441.53 g/mol
Exact Mass441.07
IUPAC Name(2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid
SMILESO=C(O)[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C22H19NO5S2/c24-22(25)17(12-10-15-6-2-1-3-7-15)23-30(26,27)16-11-13-19-21(14-16)29-20-9-5-4-8-18(20)28-19/h1-9,11,13-14,17,23H,10,12H2,(H,24,25)/t17-/m0/s1
InChIKeyTXMAYGLFMDYBJM-KRWDZBQOSA-N
XLogP4.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid
CID 23297841
N-hydroxy-2-(phenoxathiin-2-ylsulfonylamino)-2-phenylacetamide
CID 23297849
(2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid
CID 15487610
4-[(1-amino-1-oxo-4-phenylbutan-2-yl)sulfamoyl]benzamide
CID 18513137
2-[[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]-sulfinoamino]phenoxathiine
CID 57189998
4-methyl-N-[(3S)-4-oxo-1-phenylpentan-3-yl]benzenesulfonamide
CID 71199596
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
(2S)-4-phenyl-2-(propan-2-ylsulfamoylamino)butanoic acid
CID 104983267
(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid
CID 92863791
4-phenyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
CID 102690972
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
CID 3312735
(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 11828185

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid (CID 15487605) is (2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid is O=C(O)[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of (2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid?
The InChIKey is TXMAYGLFMDYBJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19NO5S2/c24-22(25)17(12-10-15-6-2-1-3-7-15)23-30(26,27)16-11-13-19-21(14-16)29-20-9-5-4-8-18(20)28-19/h1-9,11,13-14,17,23H,10,12H2,(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid?
(2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid has a molecular weight of 441.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 15487605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).