tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate

C25H48N4O3 — CID 121333119

IUPACtert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)NCCCN=[N+]=[N-]
InChIInChI=1S/C25H48N4O3/c1-25(2,3)32-24(31)20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-19-23(30)27-21-18-22-28-29-26/h4-22H2,1-3H3,(H,27,30)
InChIKeyJKODWMZPHJOQSK-UHFFFAOYSA-N
MW452.68 g/mol
LogP7.39
Rot. Bonds21

About tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate

tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate (PubChem CID 121333119) has the molecular formula C25H48N4O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate.

Molecular Properties

Compound Nametert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
PubChem CID121333119
Molecular FormulaC25H48N4O3
Molecular Weight452.68 g/mol
Exact Mass452.37
IUPAC Nametert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)NCCCN=[N+]=[N-]
InChIInChI=1S/C25H48N4O3/c1-25(2,3)32-24(31)20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-19-23(30)27-21-18-22-28-29-26/h4-22H2,1-3H3,(H,27,30)
InChIKeyJKODWMZPHJOQSK-UHFFFAOYSA-N
XLogP7.39
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
CID 166068916
tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312669
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
N-(4-azidobutyl)heptanamide
CID 106386394
tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate
CID 121333114
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065
tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312672
tert-butyl 14-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-14-oxotetradecanoate
CID 139593577
N-(3-aminopropyl)-6-azidohexanamide
CID 151488540
N-(4-azidobutyl)hexanamide
CID 106386708
7-azido-N-[(2-methylpropan-2-yl)oxy]heptanamide
CID 86614265
tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate
CID 149247722

Frequently Asked Questions

What is the IUPAC name of tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate?
The IUPAC name of tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate (CID 121333119) is tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate.
What is the SMILES notation for tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate?
The canonical SMILES for tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)NCCCN=[N+]=[N-].
What is the InChIKey of tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate?
The InChIKey is JKODWMZPHJOQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N4O3/c1-25(2,3)32-24(31)20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-19-23(30)27-21-18-22-28-29-26/h4-22H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate?
tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate has a molecular weight of 452.68 g/mol, XLogP of 7.39, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate is sourced from PubChem (CID 121333119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).