N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide

C27H46N2O2 — CID 54545084

IUPACN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C27H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(30)29-25(27(28)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H2,28,31)(H,29,30)/t25-/m0/s1
InChIKeyZFYPFZPFNCPUPW-VWLOTQADSA-N
MW430.68 g/mol
LogP6.46
Rot. Bonds20

About N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide (PubChem CID 54545084) has the molecular formula C27H46N2O2 and a molecular weight of 430.68 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
PubChem CID54545084
Molecular FormulaC27H46N2O2
Molecular Weight430.68 g/mol
Exact Mass430.36
IUPAC NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C27H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(30)29-25(27(28)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H2,28,31)(H,29,30)/t25-/m0/s1
InChIKeyZFYPFZPFNCPUPW-VWLOTQADSA-N
XLogP6.46
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide
CID 11002177
CID 160842704
CID 160842704
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide?
The IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide (CID 54545084) is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide?
The InChIKey is ZFYPFZPFNCPUPW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(30)29-25(27(28)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H2,28,31)(H,29,30)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide?
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide has a molecular weight of 430.68 g/mol, XLogP of 6.46, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide is sourced from PubChem (CID 54545084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).