2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

C20H28ClN3O4S — CID 155556219

IUPAC2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C20H27N3O4S.ClH/c1-20(2,3)16-10-8-15(9-11-16)13-23(28(4,26)27)14-17-6-5-7-18(22-17)21-12-19(24)25;/h5-11H,12-14H2,1-4H3,(H,21,22)(H,24,25);1H
InChIKeyBWLSFWCAVXMXLH-UHFFFAOYSA-N
MW441.98 g/mol
LogP3.26
Rot. Bonds8

About 2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 155556219) has the molecular formula C20H28ClN3O4S and a molecular weight of 441.98 g/mol. Its IUPAC name is 2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID155556219
Molecular FormulaC20H28ClN3O4S
Molecular Weight441.98 g/mol
Exact Mass441.15
IUPAC Name2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C20H27N3O4S.ClH/c1-20(2,3)16-10-8-15(9-11-16)13-23(28(4,26)27)14-17-6-5-7-18(22-17)21-12-19(24)25;/h5-11H,12-14H2,1-4H3,(H,21,22)(H,24,25);1H
InChIKeyBWLSFWCAVXMXLH-UHFFFAOYSA-N
XLogP3.26
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 155556219) is 2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(C)(=O)=O)cc1.Cl.
What is the InChIKey of 2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is BWLSFWCAVXMXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S.ClH/c1-20(2,3)16-10-8-15(9-11-16)13-23(28(4,26)27)14-17-6-5-7-18(22-17)21-12-19(24)25;/h5-11H,12-14H2,1-4H3,(H,21,22)(H,24,25);1H.
What are the key properties of 2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 441.98 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 155556219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).