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

C24H37NO5 — CID 6709944

IUPAC(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCC(=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-21(27)18-23(28)25-22(24(29)30)17-19-13-15-20(26)16-14-19/h13-16,22,26H,2-12,17-18H2,1H3,(H,25,28)(H,29,30)/t22-/m0/s1
InChIKeyTUMXYBUILAPANH-QFIPXVFZSA-N
MW419.56 g/mol
LogP4.77
Rot. Bonds17

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

(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid (PubChem CID 6709944) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid
PubChem CID6709944
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCC(=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-21(27)18-23(28)25-22(24(29)30)17-19-13-15-20(26)16-14-19/h13-16,22,26H,2-12,17-18H2,1H3,(H,25,28)(H,29,30)/t22-/m0/s1
InChIKeyTUMXYBUILAPANH-QFIPXVFZSA-N
XLogP4.77
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
CID 160842704
CID 160842704
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802
(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54571397
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid (CID 6709944) is (2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid is CCCCCCCCCCCCC(=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid?
The InChIKey is TUMXYBUILAPANH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-21(27)18-23(28)25-22(24(29)30)17-19-13-15-20(26)16-14-19/h13-16,22,26H,2-12,17-18H2,1H3,(H,25,28)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid has a molecular weight of 419.56 g/mol, XLogP of 4.77, 17 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-(3-oxopentadecanoylamino)propanoic acid is sourced from PubChem (CID 6709944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).