3-[3-[benzyl(1-phenylethyl)amino]-4-tert-butyl-2-hydroxyphenyl]propanoic acid

C28H33NO3 — CID 70024912

IUPAC3-[3-[benzyl(1-phenylethyl)amino]-4-tert-butyl-2-hydroxyphenyl]propanoic acid
SMILESCC(c1ccccc1)N(Cc1ccccc1)c1c(C(C)(C)C)ccc(CCC(=O)O)c1O
InChIInChI=1S/C28H33NO3/c1-20(22-13-9-6-10-14-22)29(19-21-11-7-5-8-12-21)26-24(28(2,3)4)17-15-23(27(26)32)16-18-25(30)31/h5-15,17,20,32H,16,18-19H2,1-4H3,(H,30,31)
InChIKeyUGJPXLUUKDJCCL-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.47
Rot. Bonds8

About 3-[3-[benzyl(1-phenylethyl)amino]-4-tert-butyl-2-hydroxyphenyl]propanoic acid

3-[3-[benzyl(1-phenylethyl)amino]-4-tert-butyl-2-hydroxyphenyl]propanoic acid (PubChem CID 70024912) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-[3-[benzyl(1-phenylethyl)amino]-4-tert-butyl-2-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[benzyl(1-phenylethyl)amino]-4-tert-butyl-2-hydroxyphenyl]propanoic acid
PubChem CID70024912
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name3-[3-[benzyl(1-phenylethyl)amino]-4-tert-butyl-2-hydroxyphenyl]propanoic acid
SMILESCC(c1ccccc1)N(Cc1ccccc1)c1c(C(C)(C)C)ccc(CCC(=O)O)c1O
InChIInChI=1S/C28H33NO3/c1-20(22-13-9-6-10-14-22)29(19-21-11-7-5-8-12-21)26-24(28(2,3)4)17-15-23(27(26)32)16-18-25(30)31/h5-15,17,20,32H,16,18-19H2,1-4H3,(H,30,31)
InChIKeyUGJPXLUUKDJCCL-UHFFFAOYSA-N
XLogP6.47
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2,4,6-trimethyl-N-(1-phenylethyl)aniline
CID 142157502
N-benzyl-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 126749944
4-(3-tert-butyl-2-hydroxyphenyl)butanoic acid
CID 117345129
N-benzyl-N-[(1R)-1-phenylethyl]hydroxylamine
CID 15778138
N-benzyl-2-phenyl-N-(1-phenylethyl)acetamide
CID 86229489
3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid
CID 84690441
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
2-methylpropane;3-phenylbutanoic acid;3-phenylpropanoic acid
CID 67823371
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538

Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl(1-phenylethyl)amino]-4-tert-butyl-2-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[benzyl(1-phenylethyl)amino]-4-tert-butyl-2-hydroxyphenyl]propanoic acid (CID 70024912) is 3-[3-[benzyl(1-phenylethyl)amino]-4-tert-butyl-2-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[benzyl(1-phenylethyl)amino]-4-tert-butyl-2-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[benzyl(1-phenylethyl)amino]-4-tert-butyl-2-hydroxyphenyl]propanoic acid is CC(c1ccccc1)N(Cc1ccccc1)c1c(C(C)(C)C)ccc(CCC(=O)O)c1O.
What is the InChIKey of 3-[3-[benzyl(1-phenylethyl)amino]-4-tert-butyl-2-hydroxyphenyl]propanoic acid?
The InChIKey is UGJPXLUUKDJCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3/c1-20(22-13-9-6-10-14-22)29(19-21-11-7-5-8-12-21)26-24(28(2,3)4)17-15-23(27(26)32)16-18-25(30)31/h5-15,17,20,32H,16,18-19H2,1-4H3,(H,30,31).
What are the key properties of 3-[3-[benzyl(1-phenylethyl)amino]-4-tert-butyl-2-hydroxyphenyl]propanoic acid?
3-[3-[benzyl(1-phenylethyl)amino]-4-tert-butyl-2-hydroxyphenyl]propanoic acid has a molecular weight of 431.58 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzyl(1-phenylethyl)amino]-4-tert-butyl-2-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 70024912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).