hexadecyl 2-(ethoxycarbonylamino)propanoate

C22H43NO4 — CID 6422319

IUPAChexadecyl 2-(ethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCC
InChIInChI=1S/C22H43NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21(24)20(3)23-22(25)26-5-2/h20H,4-19H2,1-3H3,(H,23,25)
InChIKeyMUGABKIZWOIKQE-UHFFFAOYSA-N
MW385.59 g/mol
LogP6.15
Rot. Bonds18

About hexadecyl 2-(ethoxycarbonylamino)propanoate

hexadecyl 2-(ethoxycarbonylamino)propanoate (PubChem CID 6422319) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is hexadecyl 2-(ethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namehexadecyl 2-(ethoxycarbonylamino)propanoate
PubChem CID6422319
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Namehexadecyl 2-(ethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCC
InChIInChI=1S/C22H43NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21(24)20(3)23-22(25)26-5-2/h20H,4-19H2,1-3H3,(H,23,25)
InChIKeyMUGABKIZWOIKQE-UHFFFAOYSA-N
XLogP6.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 56.15
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 hexadecyl 2-(ethoxycarbonylamino)propanoate?
The IUPAC name of hexadecyl 2-(ethoxycarbonylamino)propanoate (CID 6422319) is hexadecyl 2-(ethoxycarbonylamino)propanoate.
What is the SMILES notation for hexadecyl 2-(ethoxycarbonylamino)propanoate?
The canonical SMILES for hexadecyl 2-(ethoxycarbonylamino)propanoate is CCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCC.
What is the InChIKey of hexadecyl 2-(ethoxycarbonylamino)propanoate?
The InChIKey is MUGABKIZWOIKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21(24)20(3)23-22(25)26-5-2/h20H,4-19H2,1-3H3,(H,23,25).
What are the key properties of hexadecyl 2-(ethoxycarbonylamino)propanoate?
hexadecyl 2-(ethoxycarbonylamino)propanoate has a molecular weight of 385.59 g/mol, XLogP of 6.15, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-(ethoxycarbonylamino)propanoate is sourced from PubChem (CID 6422319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).