3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride

C25H31ClN4O4S — CID 155521506

IUPAC3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(NCCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1.Cl
InChIInChI=1S/C25H30N4O4S.ClH/c1-25(2,3)20-11-9-19(10-12-20)17-29(34(32,33)22-7-5-14-26-16-22)18-21-6-4-8-23(28-21)27-15-13-24(30)31;/h4-12,14,16H,13,15,17-18H2,1-3H3,(H,27,28)(H,30,31);1H
InChIKeyNRLOVRNBKPYNRI-UHFFFAOYSA-N
MW519.07 g/mol
LogP4.47
Rot. Bonds10

About 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride

3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride (PubChem CID 155521506) has the molecular formula C25H31ClN4O4S and a molecular weight of 519.07 g/mol. Its IUPAC name is 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride
PubChem CID155521506
Molecular FormulaC25H31ClN4O4S
Molecular Weight519.07 g/mol
Exact Mass518.18
IUPAC Name3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(NCCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1.Cl
InChIInChI=1S/C25H30N4O4S.ClH/c1-25(2,3)20-11-9-19(10-12-20)17-29(34(32,33)22-7-5-14-26-16-22)18-21-6-4-8-23(28-21)27-15-13-24(30)31;/h4-12,14,16H,13,15,17-18H2,1-3H3,(H,27,28)(H,30,31);1H
InChIKeyNRLOVRNBKPYNRI-UHFFFAOYSA-N
XLogP4.47
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride with MolForge

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Related Compounds

2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70816091
2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53259984
CID 66921358
CID 66921358
2-[[6-[[(4-tert-butylcyclohexyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 155539238
2-[[6-[[(4-tert-butylphenyl)methyl-(2-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 155532594
2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 66717803
2-[[5-bromo-6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70816852
2-[3-[[[4-(1,2-dihydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
CID 10238971
ethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
CID 86295319
2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid
CID 177380872
propan-2-yl 3-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]propanoate
CID 146834215
2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70816514

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride (CID 155521506) is 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride is CC(C)(C)c1ccc(CN(Cc2cccc(NCCC(=O)O)n2)S(=O)(=O)c2cccnc2)cc1.Cl.
What is the InChIKey of 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride?
The InChIKey is NRLOVRNBKPYNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S.ClH/c1-25(2,3)20-11-9-19(10-12-20)17-29(34(32,33)22-7-5-14-26-16-22)18-21-6-4-8-23(28-21)27-15-13-24(30)31;/h4-12,14,16H,13,15,17-18H2,1-3H3,(H,27,28)(H,30,31);1H.
What are the key properties of 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride?
3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride has a molecular weight of 519.07 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 155521506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).