2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid

C13H19BrN2O5S — CID 155388380

IUPAC2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid
SMILESCC[C@@H](COCC(=O)O)Nc1cc(CS(C)(=O)=O)cc(Br)n1
InChIInChI=1S/C13H19BrN2O5S/c1-3-10(6-21-7-13(17)18)15-12-5-9(4-11(14)16-12)8-22(2,19)20/h4-5,10H,3,6-8H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyMOWSIGKCEWFRHT-JTQLQIEISA-N
MW395.28 g/mol
LogP1.68
Rot. Bonds9

About 2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid

2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid (PubChem CID 155388380) has the molecular formula C13H19BrN2O5S and a molecular weight of 395.28 g/mol. Its IUPAC name is 2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid
PubChem CID155388380
Molecular FormulaC13H19BrN2O5S
Molecular Weight395.28 g/mol
Exact Mass394.02
IUPAC Name2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid
SMILESCC[C@@H](COCC(=O)O)Nc1cc(CS(C)(=O)=O)cc(Br)n1
InChIInChI=1S/C13H19BrN2O5S/c1-3-10(6-21-7-13(17)18)15-12-5-9(4-11(14)16-12)8-22(2,19)20/h4-5,10H,3,6-8H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyMOWSIGKCEWFRHT-JTQLQIEISA-N
XLogP1.68
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid?
The IUPAC name of 2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid (CID 155388380) is 2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid.
What is the SMILES notation for 2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid?
The canonical SMILES for 2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid is CC[C@@H](COCC(=O)O)Nc1cc(CS(C)(=O)=O)cc(Br)n1.
What is the InChIKey of 2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid?
The InChIKey is MOWSIGKCEWFRHT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19BrN2O5S/c1-3-10(6-21-7-13(17)18)15-12-5-9(4-11(14)16-12)8-22(2,19)20/h4-5,10H,3,6-8H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid?
2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid has a molecular weight of 395.28 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[6-bromo-4-(methylsulfonylmethyl)-2-pyridinyl]amino]butoxy]acetic acid is sourced from PubChem (CID 155388380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).