2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoic acid

C25H49NO4 — CID 14599887

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23(27)28)26-24(29)30-25(2,3)4/h22H,5-21H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyOWQLVVQIZTYTOX-UHFFFAOYSA-N
MW427.67 g/mol
LogP7.62
Rot. Bonds19

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoic acid (PubChem CID 14599887) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoic acid
PubChem CID14599887
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23(27)28)26-24(29)30-25(2,3)4/h22H,5-21H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyOWQLVVQIZTYTOX-UHFFFAOYSA-N
XLogP7.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoic acid (CID 14599887) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoic acid is CCCCCCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoic acid?
The InChIKey is OWQLVVQIZTYTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23(27)28)26-24(29)30-25(2,3)4/h22H,5-21H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoic acid has a molecular weight of 427.67 g/mol, XLogP of 7.62, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoic acid is sourced from PubChem (CID 14599887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).