(2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid

C25H39NO4 — CID 54366520

IUPAC(2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid
SMILESCCCCCCCC(=O)C(CCCCCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H39NO4/c1-3-5-7-9-14-18-23(27)21(17-13-8-6-4-2)24(28)26-22(25(29)30)19-20-15-11-10-12-16-20/h10-12,15-16,21-22H,3-9,13-14,17-19H2,1-2H3,(H,26,28)(H,29,30)/t21?,22-/m0/s1
InChIKeyUQECHAYCZOVARW-KEKNWZKVSA-N
MW417.59 g/mol
LogP5.31
Rot. Bonds17

About (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid

(2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid (PubChem CID 54366520) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid
PubChem CID54366520
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name(2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid
SMILESCCCCCCCC(=O)C(CCCCCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H39NO4/c1-3-5-7-9-14-18-23(27)21(17-13-8-6-4-2)24(28)26-22(25(29)30)19-20-15-11-10-12-16-20/h10-12,15-16,21-22H,3-9,13-14,17-19H2,1-2H3,(H,26,28)(H,29,30)/t21?,22-/m0/s1
InChIKeyUQECHAYCZOVARW-KEKNWZKVSA-N
XLogP5.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate
CID 21309939
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
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid
CID 90655730
(2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid
CID 53322243
(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253
sodium (3S)-3-[(2-dodecyl-3-oxotetradecanoyl)amino]-4-hydroxy-4-oxobutanoate
CID 87320311
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
2-(benzylamino)nonanoic acid
CID 54889620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid (CID 54366520) is (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid is CCCCCCCC(=O)C(CCCCCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid?
The InChIKey is UQECHAYCZOVARW-KEKNWZKVSA-N. The full InChI is InChI=1S/C25H39NO4/c1-3-5-7-9-14-18-23(27)21(17-13-8-6-4-2)24(28)26-22(25(29)30)19-20-15-11-10-12-16-20/h10-12,15-16,21-22H,3-9,13-14,17-19H2,1-2H3,(H,26,28)(H,29,30)/t21?,22-/m0/s1.
What are the key properties of (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid has a molecular weight of 417.59 g/mol, XLogP of 5.31, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 54366520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).