ethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate

C24H37NO4 — CID 11373072

IUPACethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate
SMILESCCCCCCCCCCCC(=O)N[C@H](CC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C24H37NO4/c1-3-5-6-7-8-9-10-11-15-18-23(27)25-21(24(28)29-4-2)19-22(26)20-16-13-12-14-17-20/h12-14,16-17,21H,3-11,15,18-19H2,1-2H3,(H,25,27)/t21-/m1/s1
InChIKeyMWGSSSJNVGBGTN-OAQYLSRUSA-N
MW403.56 g/mol
LogP5.23
Rot. Bonds16

About ethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate

ethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate (PubChem CID 11373072) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is ethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate
PubChem CID11373072
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Nameethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate
SMILESCCCCCCCCCCCC(=O)N[C@H](CC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C24H37NO4/c1-3-5-6-7-8-9-10-11-15-18-23(27)25-21(24(28)29-4-2)19-22(26)20-16-13-12-14-17-20/h12-14,16-17,21H,3-11,15,18-19H2,1-2H3,(H,25,27)/t21-/m1/s1
InChIKeyMWGSSSJNVGBGTN-OAQYLSRUSA-N
XLogP5.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate?
The IUPAC name of ethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate (CID 11373072) is ethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate is CCCCCCCCCCCC(=O)N[C@H](CC(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate?
The InChIKey is MWGSSSJNVGBGTN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H37NO4/c1-3-5-6-7-8-9-10-11-15-18-23(27)25-21(24(28)29-4-2)19-22(26)20-16-13-12-14-17-20/h12-14,16-17,21H,3-11,15,18-19H2,1-2H3,(H,25,27)/t21-/m1/s1.
What are the key properties of ethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate?
ethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate has a molecular weight of 403.56 g/mol, XLogP of 5.23, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 11373072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).