(2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid

C16H15NO6S — CID 15487610

IUPAC(2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid
SMILESO=C(O)[C@H](CO)NS(=O)(=O)c1ccc2c(c1)Cc1ccccc1O2
InChIInChI=1S/C16H15NO6S/c18-9-13(16(19)20)17-24(21,22)12-5-6-15-11(8-12)7-10-3-1-2-4-14(10)23-15/h1-6,8,13,17-18H,7,9H2,(H,19,20)/t13-/m0/s1
InChIKeyOAWOSXRMQNBWAA-ZDUSSCGKSA-N
MW349.36 g/mol
LogP1.11
Rot. Bonds5

About (2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid

(2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid (PubChem CID 15487610) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid
PubChem CID15487610
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name(2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid
SMILESO=C(O)[C@H](CO)NS(=O)(=O)c1ccc2c(c1)Cc1ccccc1O2
InChIInChI=1S/C16H15NO6S/c18-9-13(16(19)20)17-24(21,22)12-5-6-15-11(8-12)7-10-3-1-2-4-14(10)23-15/h1-6,8,13,17-18H,7,9H2,(H,19,20)/t13-/m0/s1
InChIKeyOAWOSXRMQNBWAA-ZDUSSCGKSA-N
XLogP1.11
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(phenoxathiin-2-ylsulfonylamino)-4-phenylbutanoic acid
CID 15487605
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 7448579
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43091688
3-(4-hydroxyphenyl)-2-(phenoxathiin-2-ylsulfonylamino)propanoic acid
CID 23297841
(2R)-3-hydroxy-2-[(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 69117008
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 61141715
(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid
CID 92863791
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
CID 3312735
(2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxypropanoic acid
CID 80755920
sodium 9H-xanthene-2-carboxylate
CID 141396491
(2R)-3-hydroxy-2-[[4-(5-methyl-1-benzofuran-2-yl)phenyl]sulfonylamino]propanoic acid
CID 139774586

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid (CID 15487610) is (2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid is O=C(O)[C@H](CO)NS(=O)(=O)c1ccc2c(c1)Cc1ccccc1O2.
What is the InChIKey of (2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid?
The InChIKey is OAWOSXRMQNBWAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15NO6S/c18-9-13(16(19)20)17-24(21,22)12-5-6-15-11(8-12)7-10-3-1-2-4-14(10)23-15/h1-6,8,13,17-18H,7,9H2,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid?
(2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid has a molecular weight of 349.36 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-(9H-xanthen-2-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 15487610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).