(2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid

C17H20N2O4S — CID 164638809

IUPAC(2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid
SMILESCc1ccc(C)c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)c1
InChIInChI=1S/C17H20N2O4S/c1-12-6-7-13(2)16(9-12)24(22,23)19-11-14(17(20)21)10-15-5-3-4-8-18-15/h3-9,14,19H,10-11H2,1-2H3,(H,20,21)
InChIKeyRUSISAXBINRFIG-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.92
Rot. Bonds7

About (2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid

(2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid (PubChem CID 164638809) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid
PubChem CID164638809
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid
SMILESCc1ccc(C)c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)c1
InChIInChI=1S/C17H20N2O4S/c1-12-6-7-13(2)16(9-12)24(22,23)19-11-14(17(20)21)10-15-5-3-4-8-18-15/h3-9,14,19H,10-11H2,1-2H3,(H,20,21)
InChIKeyRUSISAXBINRFIG-UHFFFAOYSA-N
XLogP1.92
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid (CID 164638809) is (2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid is Cc1ccc(C)c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid?
The InChIKey is RUSISAXBINRFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-12-6-7-13(2)16(9-12)24(22,23)19-11-14(17(20)21)10-15-5-3-4-8-18-15/h3-9,14,19H,10-11H2,1-2H3,(H,20,21).
What are the key properties of (2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid?
(2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid has a molecular weight of 348.42 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2,5-dimethylphenyl)sulfonylamino]methyl]-3-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 164638809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).