(2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid

C34H51NO4 — CID 68644560

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1ccccc1CN[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C34H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-33(37)31-20-18-17-19-29(31)27-35-32(34(38)39)26-28-22-24-30(36)25-23-28/h17-20,22-25,32,35-36H,2-16,21,26-27H2,1H3,(H,38,39)/t32-/m0/s1
InChIKeyGGEFZCHOCQZYDB-YTTGMZPUSA-N
MW537.79 g/mol
LogP8.62
Rot. Bonds23

About (2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid (PubChem CID 68644560) has the molecular formula C34H51NO4 and a molecular weight of 537.79 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid
PubChem CID68644560
Molecular FormulaC34H51NO4
Molecular Weight537.79 g/mol
Exact Mass537.38
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1ccccc1CN[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C34H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-33(37)31-20-18-17-19-29(31)27-35-32(34(38)39)26-28-22-24-30(36)25-23-28/h17-20,22-25,32,35-36H,2-16,21,26-27H2,1H3,(H,38,39)/t32-/m0/s1
InChIKeyGGEFZCHOCQZYDB-YTTGMZPUSA-N
XLogP8.62
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54571397
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid
CID 6709944
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
(2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid
CID 53322243
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846
CID 160842704
CID 160842704

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid (CID 68644560) is (2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid is CCCCCCCCCCCCCCCCCC(=O)c1ccccc1CN[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid?
The InChIKey is GGEFZCHOCQZYDB-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-33(37)31-20-18-17-19-29(31)27-35-32(34(38)39)26-28-22-24-30(36)25-23-28/h17-20,22-25,32,35-36H,2-16,21,26-27H2,1H3,(H,38,39)/t32-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid has a molecular weight of 537.79 g/mol, XLogP of 8.62, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[(2-octadecanoylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 68644560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).