3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid

C19H26N4O5S — CID 158022567

IUPAC3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid
SMILESCCCCc1nc(Cc2ccc(S(=O)(=O)O)cc2)nc(N(CC)CCC(=O)O)n1
InChIInChI=1S/C19H26N4O5S/c1-3-5-6-16-20-17(13-14-7-9-15(10-8-14)29(26,27)28)22-19(21-16)23(4-2)12-11-18(24)25/h7-10H,3-6,11-13H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyHGBUEPYBXCMXHN-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.35
Rot. Bonds11

About 3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid

3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid (PubChem CID 158022567) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid
PubChem CID158022567
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Name3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid
SMILESCCCCc1nc(Cc2ccc(S(=O)(=O)O)cc2)nc(N(CC)CCC(=O)O)n1
InChIInChI=1S/C19H26N4O5S/c1-3-5-6-16-20-17(13-14-7-9-15(10-8-14)29(26,27)28)22-19(21-16)23(4-2)12-11-18(24)25/h7-10H,3-6,11-13H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyHGBUEPYBXCMXHN-UHFFFAOYSA-N
XLogP2.35
TPSA133.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
CID 123193521
2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 159311696
3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid
CID 84557829
3-[[4-[[4-[3-carboxypropyl(ethyl)amino]-6-[(4-phenyldiazenylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
CID 162144481
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
14-(4-sulfophenyl)tetradecanoic acid
CID 90747531
4-heptacosylbenzenesulfonic acid
CID 101306334
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid
CID 22353887
3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319541
3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 95532524

Frequently Asked Questions

What is the IUPAC name of 3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid (CID 158022567) is 3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid is CCCCc1nc(Cc2ccc(S(=O)(=O)O)cc2)nc(N(CC)CCC(=O)O)n1.
What is the InChIKey of 3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid?
The InChIKey is HGBUEPYBXCMXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-3-5-6-16-20-17(13-14-7-9-15(10-8-14)29(26,27)28)22-19(21-16)23(4-2)12-11-18(24)25/h7-10H,3-6,11-13H2,1-2H3,(H,24,25)(H,26,27,28).
What are the key properties of 3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid?
3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid has a molecular weight of 422.51 g/mol, XLogP of 2.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid is sourced from PubChem (CID 158022567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).