3-[3-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenyl]propanoic acid

C27H31NO4S — CID 18376258

IUPAC3-[3-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H31NO4S/c1-27(2,3)24-15-12-22(13-16-24)19-28(33(31,32)25-10-5-4-6-11-25)20-23-9-7-8-21(18-23)14-17-26(29)30/h4-13,15-16,18H,14,17,19-20H2,1-3H3,(H,29,30)
InChIKeyYUHXGDPKYPIVGM-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.39
Rot. Bonds9

About 3-[3-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenyl]propanoic acid

3-[3-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenyl]propanoic acid (PubChem CID 18376258) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is 3-[3-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenyl]propanoic acid
PubChem CID18376258
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name3-[3-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H31NO4S/c1-27(2,3)24-15-12-22(13-16-24)19-28(33(31,32)25-10-5-4-6-11-25)20-23-9-7-8-21(18-23)14-17-26(29)30/h4-13,15-16,18H,14,17,19-20H2,1-3H3,(H,29,30)
InChIKeyYUHXGDPKYPIVGM-UHFFFAOYSA-N
XLogP5.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenyl]propanoic acid (CID 18376258) is 3-[3-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenyl]propanoic acid is CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[3-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenyl]propanoic acid?
The InChIKey is YUHXGDPKYPIVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-27(2,3)24-15-12-22(13-16-24)19-28(33(31,32)25-10-5-4-6-11-25)20-23-9-7-8-21(18-23)14-17-26(29)30/h4-13,15-16,18H,14,17,19-20H2,1-3H3,(H,29,30).
What are the key properties of 3-[3-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenyl]propanoic acid?
3-[3-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 465.62 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 18376258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).