16-(tert-butylcarbamoylamino)hexadecanoic acid

C21H42N2O3 — CID 90178273

IUPAC16-(tert-butylcarbamoylamino)hexadecanoic acid
SMILESCC(C)(C)NC(=O)NCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H42N2O3/c1-21(2,3)23-20(26)22-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(24)25/h4-18H2,1-3H3,(H,24,25)(H2,22,23,26)
InChIKeyNRVMLTKEYCPEPH-UHFFFAOYSA-N
MW370.58 g/mol
LogP5.63
Rot. Bonds16

About 16-(tert-butylcarbamoylamino)hexadecanoic acid

16-(tert-butylcarbamoylamino)hexadecanoic acid (PubChem CID 90178273) has the molecular formula C21H42N2O3 and a molecular weight of 370.58 g/mol. Its IUPAC name is 16-(tert-butylcarbamoylamino)hexadecanoic acid.

Molecular Properties

Compound Name16-(tert-butylcarbamoylamino)hexadecanoic acid
PubChem CID90178273
Molecular FormulaC21H42N2O3
Molecular Weight370.58 g/mol
Exact Mass370.32
IUPAC Name16-(tert-butylcarbamoylamino)hexadecanoic acid
SMILESCC(C)(C)NC(=O)NCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H42N2O3/c1-21(2,3)23-20(26)22-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(24)25/h4-18H2,1-3H3,(H,24,25)(H2,22,23,26)
InChIKeyNRVMLTKEYCPEPH-UHFFFAOYSA-N
XLogP5.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 16-(tert-butylcarbamoylamino)hexadecanoic acid?
The IUPAC name of 16-(tert-butylcarbamoylamino)hexadecanoic acid (CID 90178273) is 16-(tert-butylcarbamoylamino)hexadecanoic acid.
What is the SMILES notation for 16-(tert-butylcarbamoylamino)hexadecanoic acid?
The canonical SMILES for 16-(tert-butylcarbamoylamino)hexadecanoic acid is CC(C)(C)NC(=O)NCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 16-(tert-butylcarbamoylamino)hexadecanoic acid?
The InChIKey is NRVMLTKEYCPEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O3/c1-21(2,3)23-20(26)22-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(24)25/h4-18H2,1-3H3,(H,24,25)(H2,22,23,26).
What are the key properties of 16-(tert-butylcarbamoylamino)hexadecanoic acid?
16-(tert-butylcarbamoylamino)hexadecanoic acid has a molecular weight of 370.58 g/mol, XLogP of 5.63, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(tert-butylcarbamoylamino)hexadecanoic acid is sourced from PubChem (CID 90178273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).