3-phenyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid

C20H22N2O5S — CID 2771105

IUPAC3-phenyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H22N2O5S/c23-19(21-18(20(24)25)14-15-6-2-1-3-7-15)16-8-10-17(11-9-16)28(26,27)22-12-4-5-13-22/h1-3,6-11,18H,4-5,12-14H2,(H,21,23)(H,24,25)
InChIKeyRZQWIVSBRCUTMN-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.90
Rot. Bonds7

About 3-phenyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid

3-phenyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid (PubChem CID 2771105) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-phenyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid
PubChem CID2771105
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name3-phenyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H22N2O5S/c23-19(21-18(20(24)25)14-15-6-2-1-3-7-15)16-8-10-17(11-9-16)28(26,27)22-12-4-5-13-22/h1-3,6-11,18H,4-5,12-14H2,(H,21,23)(H,24,25)
InChIKeyRZQWIVSBRCUTMN-UHFFFAOYSA-N
XLogP1.90
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid (CID 2771105) is 3-phenyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 3-phenyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid?
The InChIKey is RZQWIVSBRCUTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c23-19(21-18(20(24)25)14-15-6-2-1-3-7-15)16-8-10-17(11-9-16)28(26,27)22-12-4-5-13-22/h1-3,6-11,18H,4-5,12-14H2,(H,21,23)(H,24,25).
What are the key properties of 3-phenyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid?
3-phenyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid has a molecular weight of 402.47 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 2771105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).