diethyl (2S)-2-(hexadecanoylamino)pentanedioate

C25H47NO5 — CID 3035506

IUPACdiethyl (2S)-2-(hexadecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H47NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-22(25(29)31-6-3)20-21-24(28)30-5-2/h22H,4-21H2,1-3H3,(H,26,27)/t22-/m0/s1
InChIKeyPKYNCDQAFVITPJ-QFIPXVFZSA-N
MW441.65 g/mol
LogP5.86
Rot. Bonds21

About diethyl (2S)-2-(hexadecanoylamino)pentanedioate

diethyl (2S)-2-(hexadecanoylamino)pentanedioate (PubChem CID 3035506) has the molecular formula C25H47NO5 and a molecular weight of 441.65 g/mol. Its IUPAC name is diethyl (2S)-2-(hexadecanoylamino)pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-(hexadecanoylamino)pentanedioate
PubChem CID3035506
Molecular FormulaC25H47NO5
Molecular Weight441.65 g/mol
Exact Mass441.35
IUPAC Namediethyl (2S)-2-(hexadecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H47NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-22(25(29)31-6-3)20-21-24(28)30-5-2/h22H,4-21H2,1-3H3,(H,26,27)/t22-/m0/s1
InChIKeyPKYNCDQAFVITPJ-QFIPXVFZSA-N
XLogP5.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.65
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 diethyl (2S)-2-(hexadecanoylamino)pentanedioate?
The IUPAC name of diethyl (2S)-2-(hexadecanoylamino)pentanedioate (CID 3035506) is diethyl (2S)-2-(hexadecanoylamino)pentanedioate.
What is the SMILES notation for diethyl (2S)-2-(hexadecanoylamino)pentanedioate?
The canonical SMILES for diethyl (2S)-2-(hexadecanoylamino)pentanedioate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-(hexadecanoylamino)pentanedioate?
The InChIKey is PKYNCDQAFVITPJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H47NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-22(25(29)31-6-3)20-21-24(28)30-5-2/h22H,4-21H2,1-3H3,(H,26,27)/t22-/m0/s1.
What are the key properties of diethyl (2S)-2-(hexadecanoylamino)pentanedioate?
diethyl (2S)-2-(hexadecanoylamino)pentanedioate has a molecular weight of 441.65 g/mol, XLogP of 5.86, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-(hexadecanoylamino)pentanedioate is sourced from PubChem (CID 3035506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).