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

C19H37NO4 — CID 2756016

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoic acid
SMILESCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16(17(21)22)20-18(23)24-19(2,3)4/h16H,5-15H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyCZZRHFGUPKTZOC-UHFFFAOYSA-N
MW343.51 g/mol
LogP5.28
Rot. Bonds13

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoic acid (PubChem CID 2756016) has the molecular formula C19H37NO4 and a molecular weight of 343.51 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoic acid
PubChem CID2756016
Molecular FormulaC19H37NO4
Molecular Weight343.51 g/mol
Exact Mass343.27
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoic acid
SMILESCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16(17(21)22)20-18(23)24-19(2,3)4/h16H,5-15H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyCZZRHFGUPKTZOC-UHFFFAOYSA-N
XLogP5.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.28
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]tetradecanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoic acid (CID 2756016) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoic acid is CCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoic acid?
The InChIKey is CZZRHFGUPKTZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16(17(21)22)20-18(23)24-19(2,3)4/h16H,5-15H2,1-4H3,(H,20,23)(H,21,22).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]tetradecanoic acid has a molecular weight of 343.51 g/mol, XLogP of 5.28, 13 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]tetradecanoic acid is sourced from PubChem (CID 2756016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).