(2R)-3-phenyl-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid

C23H19NO4S — CID 10621302

IUPAC(2R)-3-phenyl-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C23H19NO4S/c25-23(26)22(17-20-9-5-2-6-10-20)24-29(27,28)21-15-13-19(14-16-21)12-11-18-7-3-1-4-8-18/h1-10,13-16,22,24H,17H2,(H,25,26)/t22-/m1/s1
InChIKeyVFURABQMPHTDQE-JOCHJYFZSA-N
MW405.48 g/mol
LogP3.06
Rot. Bonds6

About (2R)-3-phenyl-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid

(2R)-3-phenyl-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 10621302) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is (2R)-3-phenyl-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-phenyl-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid
PubChem CID10621302
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name(2R)-3-phenyl-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C23H19NO4S/c25-23(26)22(17-20-9-5-2-6-10-20)24-29(27,28)21-15-13-19(14-16-21)12-11-18-7-3-1-4-8-18/h1-10,13-16,22,24H,17H2,(H,25,26)/t22-/m1/s1
InChIKeyVFURABQMPHTDQE-JOCHJYFZSA-N
XLogP3.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
Mmp-2/mmp-9 inhibitor i
CID 10667540
N-[(3,4-dimethylphenyl)sulfonyl]phenylalanine
CID 4249471
3-(4-Fluoro-phenyl)-3-(toluene-4-sulfonylamino)-propionic acid
CID 3121000
2-{[(4-Methylphenyl)sulfonyl]amino}-2-phenylacetic acid
CID 494565
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
Alanine, N-benzenesulfonyl-3-phenyl-, DL-
CID 38421
72 kDa type IV collagenase
CID 4222
N-(biphenyl-4-ylsulfonyl)-D-leucine
CID 25271580
1-{[(4-Methylphenyl)sulfonyl]amino}cyclohexanecarboxylic acid
CID 874931
((4-(Tert-butyl)phenyl)sulfonyl)phenylalanine
CID 2930429
2-(4''-Fluoro-biphenyl-4-sulfonylamino)-5-phenyl-pent-4-ynoic acid
CID 9888530

Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-phenyl-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid (CID 10621302) is (2R)-3-phenyl-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-phenyl-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-phenyl-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid is O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of (2R)-3-phenyl-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is VFURABQMPHTDQE-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H19NO4S/c25-23(26)22(17-20-9-5-2-6-10-20)24-29(27,28)21-15-13-19(14-16-21)12-11-18-7-3-1-4-8-18/h1-10,13-16,22,24H,17H2,(H,25,26)/t22-/m1/s1.
What are the key properties of (2R)-3-phenyl-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid?
(2R)-3-phenyl-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 405.48 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 10621302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).