2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C26H31N3O5S — CID 53259985

IUPAC2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(C(C)(C)C)cc2)Cc2cccc(NCC(=O)O)n2)cc1
InChIInChI=1S/C26H31N3O5S/c1-26(2,3)20-10-8-19(9-11-20)17-29(35(32,33)23-14-12-22(34-4)13-15-23)18-21-6-5-7-24(28-21)27-16-25(30)31/h5-15H,16-18H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyRZPDXZZYHKBGNL-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.28
Rot. Bonds10

About 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 53259985) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID53259985
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(C(C)(C)C)cc2)Cc2cccc(NCC(=O)O)n2)cc1
InChIInChI=1S/C26H31N3O5S/c1-26(2,3)20-10-8-19(9-11-20)17-29(35(32,33)23-14-12-22(34-4)13-15-23)18-21-6-5-7-24(28-21)27-16-25(30)31/h5-15H,16-18H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyRZPDXZZYHKBGNL-UHFFFAOYSA-N
XLogP4.28
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 53259985) is 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is COc1ccc(S(=O)(=O)N(Cc2ccc(C(C)(C)C)cc2)Cc2cccc(NCC(=O)O)n2)cc1.
What is the InChIKey of 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is RZPDXZZYHKBGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-26(2,3)20-10-8-19(9-11-20)17-29(35(32,33)23-14-12-22(34-4)13-15-23)18-21-6-5-7-24(28-21)27-16-25(30)31/h5-15H,16-18H2,1-4H3,(H,27,28)(H,30,31).
What are the key properties of 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 497.62 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(4-tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 53259985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).