heptadecyl 2-(ethoxycarbonylamino)propanoate

C23H45NO4 — CID 6422320

IUPACheptadecyl 2-(ethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCC
InChIInChI=1S/C23H45NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-22(25)21(3)24-23(26)27-5-2/h21H,4-20H2,1-3H3,(H,24,26)
InChIKeyGWCLXJQNIJHARS-UHFFFAOYSA-N
MW399.62 g/mol
LogP6.54
Rot. Bonds19

About heptadecyl 2-(ethoxycarbonylamino)propanoate

heptadecyl 2-(ethoxycarbonylamino)propanoate (PubChem CID 6422320) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is heptadecyl 2-(ethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameheptadecyl 2-(ethoxycarbonylamino)propanoate
PubChem CID6422320
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Nameheptadecyl 2-(ethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCC
InChIInChI=1S/C23H45NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-22(25)21(3)24-23(26)27-5-2/h21H,4-20H2,1-3H3,(H,24,26)
InChIKeyGWCLXJQNIJHARS-UHFFFAOYSA-N
XLogP6.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.54
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 heptadecyl 2-(ethoxycarbonylamino)propanoate?
The IUPAC name of heptadecyl 2-(ethoxycarbonylamino)propanoate (CID 6422320) is heptadecyl 2-(ethoxycarbonylamino)propanoate.
What is the SMILES notation for heptadecyl 2-(ethoxycarbonylamino)propanoate?
The canonical SMILES for heptadecyl 2-(ethoxycarbonylamino)propanoate is CCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCC.
What is the InChIKey of heptadecyl 2-(ethoxycarbonylamino)propanoate?
The InChIKey is GWCLXJQNIJHARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-22(25)21(3)24-23(26)27-5-2/h21H,4-20H2,1-3H3,(H,24,26).
What are the key properties of heptadecyl 2-(ethoxycarbonylamino)propanoate?
heptadecyl 2-(ethoxycarbonylamino)propanoate has a molecular weight of 399.62 g/mol, XLogP of 6.54, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-(ethoxycarbonylamino)propanoate is sourced from PubChem (CID 6422320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).