pentadecyl 2-(ethoxycarbonylamino)propanoate

C21H41NO4 — CID 6422318

IUPACpentadecyl 2-(ethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCC
InChIInChI=1S/C21H41NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20(23)19(3)22-21(24)25-5-2/h19H,4-18H2,1-3H3,(H,22,24)
InChIKeyYQJOLBSIXZMEGP-UHFFFAOYSA-N
MW371.56 g/mol
LogP5.76
Rot. Bonds17

About pentadecyl 2-(ethoxycarbonylamino)propanoate

pentadecyl 2-(ethoxycarbonylamino)propanoate (PubChem CID 6422318) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is pentadecyl 2-(ethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namepentadecyl 2-(ethoxycarbonylamino)propanoate
PubChem CID6422318
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Namepentadecyl 2-(ethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCC
InChIInChI=1S/C21H41NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20(23)19(3)22-21(24)25-5-2/h19H,4-18H2,1-3H3,(H,22,24)
InChIKeyYQJOLBSIXZMEGP-UHFFFAOYSA-N
XLogP5.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.56
LogP ≤ 55.76
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 pentadecyl 2-(ethoxycarbonylamino)propanoate?
The IUPAC name of pentadecyl 2-(ethoxycarbonylamino)propanoate (CID 6422318) is pentadecyl 2-(ethoxycarbonylamino)propanoate.
What is the SMILES notation for pentadecyl 2-(ethoxycarbonylamino)propanoate?
The canonical SMILES for pentadecyl 2-(ethoxycarbonylamino)propanoate is CCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCC.
What is the InChIKey of pentadecyl 2-(ethoxycarbonylamino)propanoate?
The InChIKey is YQJOLBSIXZMEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20(23)19(3)22-21(24)25-5-2/h19H,4-18H2,1-3H3,(H,22,24).
What are the key properties of pentadecyl 2-(ethoxycarbonylamino)propanoate?
pentadecyl 2-(ethoxycarbonylamino)propanoate has a molecular weight of 371.56 g/mol, XLogP of 5.76, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-(ethoxycarbonylamino)propanoate is sourced from PubChem (CID 6422318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).