(2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid

C25H41NO4 — CID 6710112

IUPAC(2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h16-19,23,27H,2-15,20H2,1H3,(H,26,28)(H,29,30)/t23-/m0/s1
InChIKeyIPAZGTSTZYXZAT-QHCPKHFHSA-N
MW419.61 g/mol
LogP5.99
Rot. Bonds18

About (2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 6710112) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is (2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID6710112
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Name(2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h16-19,23,27H,2-15,20H2,1H3,(H,26,28)(H,29,30)/t23-/m0/s1
InChIKeyIPAZGTSTZYXZAT-QHCPKHFHSA-N
XLogP5.99
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.99
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 (2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid (CID 6710112) is (2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is IPAZGTSTZYXZAT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h16-19,23,27H,2-15,20H2,1H3,(H,26,28)(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 419.61 g/mol, XLogP of 5.99, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 6710112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).