2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid

C20H31NO4 — CID 175098384

IUPAC2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C20H31NO4/c1-12(18(24)25)21-16(22)9-8-13-10-14(19(2,3)4)17(23)15(11-13)20(5,6)7/h10-12,23H,8-9H2,1-7H3,(H,21,22)(H,24,25)
InChIKeyZZKSBPGGJDKPMC-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.51
Rot. Bonds5

About 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid

2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid (PubChem CID 175098384) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid
PubChem CID175098384
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C20H31NO4/c1-12(18(24)25)21-16(22)9-8-13-10-14(19(2,3)4)17(23)15(11-13)20(5,6)7/h10-12,23H,8-9H2,1-7H3,(H,21,22)(H,24,25)
InChIKeyZZKSBPGGJDKPMC-UHFFFAOYSA-N
XLogP3.51
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-methylpropanamide;propane
CID 142558013
N'-acetyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide
CID 741717
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide;2-methylpropane
CID 143771604
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
CID 18941460
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide
CID 23337168
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 20728649
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
CID 53442841
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol
CID 87082083
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid?
The IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid (CID 175098384) is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid?
The canonical SMILES for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid is CC(NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid?
The InChIKey is ZZKSBPGGJDKPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-12(18(24)25)21-16(22)9-8-13-10-14(19(2,3)4)17(23)15(11-13)20(5,6)7/h10-12,23H,8-9H2,1-7H3,(H,21,22)(H,24,25).
What are the key properties of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid?
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid has a molecular weight of 349.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 175098384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).