ethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate

C25H41NO4 — CID 15432308

IUPACethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate
SMILESCCOC(=O)C(CNC(=O)CCCCCCCCCCCOC)Cc1ccccc1
InChIInChI=1S/C25H41NO4/c1-3-30-25(28)23(20-22-16-12-11-13-17-22)21-26-24(27)18-14-9-7-5-4-6-8-10-15-19-29-2/h11-13,16-17,23H,3-10,14-15,18-21H2,1-2H3,(H,26,27)
InChIKeyNSCDTPANJIQZHA-UHFFFAOYSA-N
MW419.61 g/mol
LogP5.07
Rot. Bonds18

About ethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate

ethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate (PubChem CID 15432308) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is ethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate
PubChem CID15432308
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Nameethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate
SMILESCCOC(=O)C(CNC(=O)CCCCCCCCCCCOC)Cc1ccccc1
InChIInChI=1S/C25H41NO4/c1-3-30-25(28)23(20-22-16-12-11-13-17-22)21-26-24(27)18-14-9-7-5-4-6-8-10-15-19-29-2/h11-13,16-17,23H,3-10,14-15,18-21H2,1-2H3,(H,26,27)
InChIKeyNSCDTPANJIQZHA-UHFFFAOYSA-N
XLogP5.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.07
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate?
The IUPAC name of ethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate (CID 15432308) is ethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate.
What is the SMILES notation for ethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate?
The canonical SMILES for ethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate is CCOC(=O)C(CNC(=O)CCCCCCCCCCCOC)Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate?
The InChIKey is NSCDTPANJIQZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO4/c1-3-30-25(28)23(20-22-16-12-11-13-17-22)21-26-24(27)18-14-9-7-5-4-6-8-10-15-19-29-2/h11-13,16-17,23H,3-10,14-15,18-21H2,1-2H3,(H,26,27).
What are the key properties of ethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate?
ethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate has a molecular weight of 419.61 g/mol, XLogP of 5.07, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate is sourced from PubChem (CID 15432308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).