tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate

C21H42N2O3 — CID 58260359

IUPACtert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate
SMILESCC(C)(C)OC(=O)CCCC(=O)CCCCCCCCCNCCCN
InChIInChI=1S/C21H42N2O3/c1-21(2,3)26-20(25)15-11-14-19(24)13-9-7-5-4-6-8-10-17-23-18-12-16-22/h23H,4-18,22H2,1-3H3
InChIKeyUTDNMZRTUZXZDW-UHFFFAOYSA-N
MW370.58 g/mol
LogP4.13
Rot. Bonds17

About tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate

tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate (PubChem CID 58260359) has the molecular formula C21H42N2O3 and a molecular weight of 370.58 g/mol. Its IUPAC name is tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate.

Molecular Properties

Compound Nametert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate
PubChem CID58260359
Molecular FormulaC21H42N2O3
Molecular Weight370.58 g/mol
Exact Mass370.32
IUPAC Nametert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate
SMILESCC(C)(C)OC(=O)CCCC(=O)CCCCCCCCCNCCCN
InChIInChI=1S/C21H42N2O3/c1-21(2,3)26-20(25)15-11-14-19(24)13-9-7-5-4-6-8-10-17-23-18-12-16-22/h23H,4-18,22H2,1-3H3
InChIKeyUTDNMZRTUZXZDW-UHFFFAOYSA-N
XLogP4.13
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate
CID 58260342
tert-butyl 14-(2-chloroethylamino)tetradecanoate
CID 178028666
tert-butyl 4-(5-hydroxypentylamino)butanoate
CID 176899460
tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate
CID 106238269
tert-butyl 6-oxotetradecanoate
CID 134901927
7-(3-aminopropylamino)-1-methoxyheptan-2-one
CID 71726578
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4-(propylamino)butanoate
CID 22329227
tert-butyl 13-(4,4-dimethylpentanoylamino)-8-oxotridecanoate
CID 149247722
tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate
CID 176967754
tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate
CID 87946722
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate?
The IUPAC name of tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate (CID 58260359) is tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate.
What is the SMILES notation for tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate?
The canonical SMILES for tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate is CC(C)(C)OC(=O)CCCC(=O)CCCCCCCCCNCCCN.
What is the InChIKey of tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate?
The InChIKey is UTDNMZRTUZXZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O3/c1-21(2,3)26-20(25)15-11-14-19(24)13-9-7-5-4-6-8-10-17-23-18-12-16-22/h23H,4-18,22H2,1-3H3.
What are the key properties of tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate?
tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate has a molecular weight of 370.58 g/mol, XLogP of 4.13, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate is sourced from PubChem (CID 58260359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).