tert-butyl 2-aminooctadecanoate

C22H45NO2 — CID 85318598

IUPACtert-butyl 2-aminooctadecanoate
SMILESCCCCCCCCCCCCCCCCC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C22H45NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)21(24)25-22(2,3)4/h20H,5-19,23H2,1-4H3
InChIKeyMJFRIONPIIIYPR-UHFFFAOYSA-N
MW355.61 g/mol
LogP6.53
Rot. Bonds16

About tert-butyl 2-aminooctadecanoate

tert-butyl 2-aminooctadecanoate (PubChem CID 85318598) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is tert-butyl 2-aminooctadecanoate.

Molecular Properties

Compound Nametert-butyl 2-aminooctadecanoate
PubChem CID85318598
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Nametert-butyl 2-aminooctadecanoate
SMILESCCCCCCCCCCCCCCCCC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C22H45NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)21(24)25-22(2,3)4/h20H,5-19,23H2,1-4H3
InChIKeyMJFRIONPIIIYPR-UHFFFAOYSA-N
XLogP6.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-propyldecanoate
CID 141018568
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
CID 86645806
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
tert-butyl (2R)-2-bromoundecanoate
CID 139709166
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
tert-butyl 2-amino-5-fluoropentanoate
CID 5323645
tert-butyl (2S)-2-amino-5-bromopentanoate
CID 11368747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-aminooctadecanoate?
The IUPAC name of tert-butyl 2-aminooctadecanoate (CID 85318598) is tert-butyl 2-aminooctadecanoate.
What is the SMILES notation for tert-butyl 2-aminooctadecanoate?
The canonical SMILES for tert-butyl 2-aminooctadecanoate is CCCCCCCCCCCCCCCCC(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-aminooctadecanoate?
The InChIKey is MJFRIONPIIIYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)21(24)25-22(2,3)4/h20H,5-19,23H2,1-4H3.
What are the key properties of tert-butyl 2-aminooctadecanoate?
tert-butyl 2-aminooctadecanoate has a molecular weight of 355.61 g/mol, XLogP of 6.53, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-aminooctadecanoate is sourced from PubChem (CID 85318598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).