(2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid

C25H39NO4 — CID 53322243

IUPAC(2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(27)24(28)26-22(25(29)30)20-21-17-14-13-15-18-21/h13-15,17-18,22H,2-12,16,19-20H2,1H3,(H,26,28)(H,29,30)/t22-/m0/s1
InChIKeyFNYRLIROIIUVKL-QFIPXVFZSA-N
MW417.59 g/mol
LogP5.46
Rot. Bonds18

About (2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid

(2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid (PubChem CID 53322243) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is (2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid
PubChem CID53322243
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name(2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(27)24(28)26-22(25(29)30)20-21-17-14-13-15-18-21/h13-15,17-18,22H,2-12,16,19-20H2,1H3,(H,26,28)(H,29,30)/t22-/m0/s1
InChIKeyFNYRLIROIIUVKL-QFIPXVFZSA-N
XLogP5.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid
CID 54366520
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253
sodium N-[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]hexadecanimidate
CID 101482569

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid (CID 53322243) is (2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid is CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid?
The InChIKey is FNYRLIROIIUVKL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(27)24(28)26-22(25(29)30)20-21-17-14-13-15-18-21/h13-15,17-18,22H,2-12,16,19-20H2,1H3,(H,26,28)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid?
(2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid has a molecular weight of 417.59 g/mol, XLogP of 5.46, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 53322243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).