2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate

C23H45NO3 — CID 170849901

IUPAC2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C23H45NO3/c1-5-8-10-11-12-13-14-15-16-18-22(25)24-20(4)23(26)27-19-21(7-3)17-9-6-2/h20-21H,5-19H2,1-4H3,(H,24,25)/t20-,21?/m0/s1
InChIKeyHYHLLPYGXCGXAG-BGERDNNASA-N
MW383.62 g/mol
LogP6.17
Rot. Bonds18

About 2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate

2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate (PubChem CID 170849901) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is 2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate.

Molecular Properties

Compound Name2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate
PubChem CID170849901
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC Name2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C23H45NO3/c1-5-8-10-11-12-13-14-15-16-18-22(25)24-20(4)23(26)27-19-21(7-3)17-9-6-2/h20-21H,5-19H2,1-4H3,(H,24,25)/t20-,21?/m0/s1
InChIKeyHYHLLPYGXCGXAG-BGERDNNASA-N
XLogP6.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate?
The IUPAC name of 2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate (CID 170849901) is 2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate.
What is the SMILES notation for 2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate?
The canonical SMILES for 2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate is CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate?
The InChIKey is HYHLLPYGXCGXAG-BGERDNNASA-N. The full InChI is InChI=1S/C23H45NO3/c1-5-8-10-11-12-13-14-15-16-18-22(25)24-20(4)23(26)27-19-21(7-3)17-9-6-2/h20-21H,5-19H2,1-4H3,(H,24,25)/t20-,21?/m0/s1.
What are the key properties of 2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate?
2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate has a molecular weight of 383.62 g/mol, XLogP of 6.17, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (2S)-2-(dodecanoylamino)propanoate is sourced from PubChem (CID 170849901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).