octadecyl 2-(ethoxycarbonylamino)propanoate

C24H47NO4 — CID 6422321

IUPACoctadecyl 2-(ethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCC
InChIInChI=1S/C24H47NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-23(26)22(3)25-24(27)28-5-2/h22H,4-21H2,1-3H3,(H,25,27)
InChIKeyCYVHHUWKEOYDRW-UHFFFAOYSA-N
MW413.64 g/mol
LogP6.93
Rot. Bonds20

About octadecyl 2-(ethoxycarbonylamino)propanoate

octadecyl 2-(ethoxycarbonylamino)propanoate (PubChem CID 6422321) has the molecular formula C24H47NO4 and a molecular weight of 413.64 g/mol. Its IUPAC name is octadecyl 2-(ethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameoctadecyl 2-(ethoxycarbonylamino)propanoate
PubChem CID6422321
Molecular FormulaC24H47NO4
Molecular Weight413.64 g/mol
Exact Mass413.35
IUPAC Nameoctadecyl 2-(ethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCC
InChIInChI=1S/C24H47NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-23(26)22(3)25-24(27)28-5-2/h22H,4-21H2,1-3H3,(H,25,27)
InChIKeyCYVHHUWKEOYDRW-UHFFFAOYSA-N
XLogP6.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.64
LogP ≤ 56.93
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 octadecyl 2-(ethoxycarbonylamino)propanoate?
The IUPAC name of octadecyl 2-(ethoxycarbonylamino)propanoate (CID 6422321) is octadecyl 2-(ethoxycarbonylamino)propanoate.
What is the SMILES notation for octadecyl 2-(ethoxycarbonylamino)propanoate?
The canonical SMILES for octadecyl 2-(ethoxycarbonylamino)propanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCC.
What is the InChIKey of octadecyl 2-(ethoxycarbonylamino)propanoate?
The InChIKey is CYVHHUWKEOYDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-23(26)22(3)25-24(27)28-5-2/h22H,4-21H2,1-3H3,(H,25,27).
What are the key properties of octadecyl 2-(ethoxycarbonylamino)propanoate?
octadecyl 2-(ethoxycarbonylamino)propanoate has a molecular weight of 413.64 g/mol, XLogP of 6.93, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(ethoxycarbonylamino)propanoate is sourced from PubChem (CID 6422321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).