2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride

C26H32ClN3O5S — CID 70815425

IUPAC2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCOc1ccc(S(=O)(=O)C(N)(Cc2ccc(C(C)(C)C)cc2)c2cccc(NCC(=O)O)n2)cc1.Cl
InChIInChI=1S/C26H31N3O5S.ClH/c1-25(2,3)19-10-8-18(9-11-19)16-26(27,22-6-5-7-23(29-22)28-17-24(30)31)35(32,33)21-14-12-20(34-4)13-15-21;/h5-15H,16-17,27H2,1-4H3,(H,28,29)(H,30,31);1H
InChIKeyWLYHSROUKZSPFV-UHFFFAOYSA-N
MW534.08 g/mol
LogP4.13
Rot. Bonds9

About 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride

2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 70815425) has the molecular formula C26H32ClN3O5S and a molecular weight of 534.08 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID70815425
Molecular FormulaC26H32ClN3O5S
Molecular Weight534.08 g/mol
Exact Mass533.18
IUPAC Name2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCOc1ccc(S(=O)(=O)C(N)(Cc2ccc(C(C)(C)C)cc2)c2cccc(NCC(=O)O)n2)cc1.Cl
InChIInChI=1S/C26H31N3O5S.ClH/c1-25(2,3)19-10-8-18(9-11-19)16-26(27,22-6-5-7-23(29-22)28-17-24(30)31)35(32,33)21-14-12-20(34-4)13-15-21;/h5-15H,16-17,27H2,1-4H3,(H,28,29)(H,30,31);1H
InChIKeyWLYHSROUKZSPFV-UHFFFAOYSA-N
XLogP4.13
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.08
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 70815425) is 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride is COc1ccc(S(=O)(=O)C(N)(Cc2ccc(C(C)(C)C)cc2)c2cccc(NCC(=O)O)n2)cc1.Cl.
What is the InChIKey of 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is WLYHSROUKZSPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S.ClH/c1-25(2,3)19-10-8-18(9-11-19)16-26(27,22-6-5-7-23(29-22)28-17-24(30)31)35(32,33)21-14-12-20(34-4)13-15-21;/h5-15H,16-17,27H2,1-4H3,(H,28,29)(H,30,31);1H.
What are the key properties of 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 534.08 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-(4-tert-butylphenyl)-1-(4-methoxyphenyl)sulfonylethyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 70815425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).