2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid

C13H18N2O4S — CID 62883151

IUPAC2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid
SMILESO=C(O)C(CNS(=O)(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C13H18N2O4S/c16-13(17)12(11-6-2-1-3-7-11)10-14-20(18,19)15-8-4-5-9-15/h1-3,6-7,12,14H,4-5,8-10H2,(H,16,17)
InChIKeyZFQMEPAIOYKGPZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.79
Rot. Bonds6

About 2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid

2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid (PubChem CID 62883151) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid
PubChem CID62883151
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid
SMILESO=C(O)C(CNS(=O)(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C13H18N2O4S/c16-13(17)12(11-6-2-1-3-7-11)10-14-20(18,19)15-8-4-5-9-15/h1-3,6-7,12,14H,4-5,8-10H2,(H,16,17)
InChIKeyZFQMEPAIOYKGPZ-UHFFFAOYSA-N
XLogP0.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-3-(sulfamoylamino)propanoic acid
CID 114958853
3-(cyclopropylsulfamoylamino)-2-phenylpropanoic acid
CID 114805986
N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]morpholine-4-sulfonamide
CID 94177877
N-(2-hydroxy-2-phenylethyl)morpholine-4-sulfonamide
CID 43502480
N-(2-hydroxy-1-phenylethyl)azepane-1-sulfonamide
CID 63183108
2-phenyl-3-(propylsulfamoylamino)propanoic acid
CID 114805983
N-benzylpiperidine-1-sulfonamide
CID 2989594
2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 119031136
2-phenyl-3-piperidin-1-ylpropanoic acid;hydrochloride
CID 67449753
N-(2-amino-1-phenylethyl)pyrrolidine-1-sulfonamide
CID 61124934
N-(2-bromo-1-phenylethyl)azepane-1-sulfonamide
CID 114296872
2-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 62882270

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid?
The IUPAC name of 2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid (CID 62883151) is 2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid?
The canonical SMILES for 2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid is O=C(O)C(CNS(=O)(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of 2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid?
The InChIKey is ZFQMEPAIOYKGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c16-13(17)12(11-6-2-1-3-7-11)10-14-20(18,19)15-8-4-5-9-15/h1-3,6-7,12,14H,4-5,8-10H2,(H,16,17).
What are the key properties of 2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid?
2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(pyrrolidin-1-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 62883151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).