(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid

C26H43NO4 — CID 156648795

IUPAC(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@](C)(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C26H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(29)27-26(2,25(30)31)21-22-17-19-23(28)20-18-22/h17-20,28H,3-16,21H2,1-2H3,(H,27,29)(H,30,31)/t26-/m1/s1
InChIKeyPSWFMLOPLCBDET-AREMUKBSSA-N
MW433.63 g/mol
LogP6.38
Rot. Bonds18

About (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid

(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid (PubChem CID 156648795) has the molecular formula C26H43NO4 and a molecular weight of 433.63 g/mol. Its IUPAC name is (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid
PubChem CID156648795
Molecular FormulaC26H43NO4
Molecular Weight433.63 g/mol
Exact Mass433.32
IUPAC Name(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@](C)(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C26H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(29)27-26(2,25(30)31)21-22-17-19-23(28)20-18-22/h17-20,28H,3-16,21H2,1-2H3,(H,27,29)(H,30,31)/t26-/m1/s1
InChIKeyPSWFMLOPLCBDET-AREMUKBSSA-N
XLogP6.38
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.63
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid?
The IUPAC name of (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid (CID 156648795) is (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@](C)(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid?
The InChIKey is PSWFMLOPLCBDET-AREMUKBSSA-N. The full InChI is InChI=1S/C26H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(29)27-26(2,25(30)31)21-22-17-19-23(28)20-18-22/h17-20,28H,3-16,21H2,1-2H3,(H,27,29)(H,30,31)/t26-/m1/s1.
What are the key properties of (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid?
(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid has a molecular weight of 433.63 g/mol, XLogP of 6.38, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 156648795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).