(S)-22-(tert-Butoxycarbonyl)-10,19,24-trioxo-3,6,12,15-tetraoxa-9,18,23-triazahentetracontane-1,41-dioic acid

C43H79N3O13CAS 1118767-16-0846.11 g/mol

Open in Covalent MOL file
OOONHONHOOONHOOOOHOO
AmideCarboxylic acidEsterEther

Properties

Molecular formula
C43H79N3O13
Molar mass
846.11 g/mol
Exact mass
845.5613 Da
logP
5.56Crippen estimate
Polar surface area
214.1 Ų
H-bond donors / acceptors
4 / 12
Rotatable bonds
38
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1118767-16-0
SMILES
CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)C(=O)OC(C)(C)C
InChIKey
YZUXNRZPWYRMGH-DHUJRADRSA-N
InChI
InChI=1S/C43H79N3O13/c1-42(2,3)58-40(52)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-37(48)46-35(41(53)59-43(4,5)6)23-24-36(47)44-25-27-54-29-31-56-33-38(49)45-26-28-55-30-32-57-34-39(50)51/h35H,7-34H2,1-6H3,(H,44,47)(H,45,49)(H,46,48)(H,50,51)/t35-/m0/s1

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Names and synonyms

1 names
  • Tbuo-ste-glu(aeea-aeea-OH)-otbu

Work with (S)-22-(tert-Butoxycarbonyl)-10,19,24-trioxo-3,6,12,15-tetraoxa-9,18,23-triazahentetracontane-1,41-dioic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Fmoc-L-lys[oct-(otbu)-glu-(otbu)-aeea-aeea]-oh1662688-20-162 % similar 1169630-40-31169630-40-355 % similar 1-(tert-Butyl) 5-(2,5-dioxopyrrolidin-1-yl) (16-(tert-butoxy)-16-oxohexadecanoyl)-L-glutamate843666-26-254 % similar tert-Butyl (2R)-5-oxopyrrolidine-2-carboxylate205524-46-549 % similar Dicyclohexylamine 2,2-dimethyl-4-oxo-3,8,11-trioxa-5-azatridecan-13-oate560088-79-149 % similar 3,8,11-Trioxa-5-azatridecan-13-oic acid, 2,2-dimethyl-4-oxo-108466-89-347 % similar Fmoc-lys(pal-glu-otbu)-oh1491158-62-344 % similar Boc-D-glu-otbu73872-71-644 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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