(2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid

C15H15NO5S2 — CID 163865049

IUPAC(2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2ccc(SO)cc2)cc1)C(=O)O
InChIInChI=1S/C15H15NO5S2/c1-10(15(17)18)16-23(20,21)14-8-4-12(5-9-14)11-2-6-13(22-19)7-3-11/h2-10,16,19H,1H3,(H,17,18)/t10-/m0/s1
InChIKeyPFXRNJQETVQWFM-JTQLQIEISA-N
MW353.42 g/mol
LogP2.67
Rot. Bonds6

About (2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid

(2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 163865049) has the molecular formula C15H15NO5S2 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid
PubChem CID163865049
Molecular FormulaC15H15NO5S2
Molecular Weight353.42 g/mol
Exact Mass353.04
IUPAC Name(2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2ccc(SO)cc2)cc1)C(=O)O
InChIInChI=1S/C15H15NO5S2/c1-10(15(17)18)16-23(20,21)14-8-4-12(5-9-14)11-2-6-13(22-19)7-3-11/h2-10,16,19H,1H3,(H,17,18)/t10-/m0/s1
InChIKeyPFXRNJQETVQWFM-JTQLQIEISA-N
XLogP2.67
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid
CID 142835559
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]propanoic acid
CID 51715390
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
(2S)-2-[(4-acetylphenyl)sulfonylamino]propanoic acid
CID 2080939
(2R)-2-[(4-formylphenyl)sulfonylamino]propanoic acid
CID 89012126
2-[(4-acetamidophenyl)sulfonylamino]propanoic acid
CID 3393223
(2R)-2-[(4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid
CID 42254919
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid
CID 67588453
(2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid
CID 67589218
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid (CID 163865049) is (2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid is C[C@H](NS(=O)(=O)c1ccc(-c2ccc(SO)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is PFXRNJQETVQWFM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15NO5S2/c1-10(15(17)18)16-23(20,21)14-8-4-12(5-9-14)11-2-6-13(22-19)7-3-11/h2-10,16,19H,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid?
(2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 163865049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).