(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

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Amide Carboxylic acid Ester Ether

Properties

Molecular formula: C₄₃H₇₉N₃O₁₃
Molar mass: 846.11 g/mol
Exact mass: 845.5613 Da
logP: 5.56Crippen estimate
Polar surface area: 214.1 Å²
H-bond donors / acceptors: 4 / 12
Rotatable bonds: 38
Stereocentres: Sin SMILES atom order

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

1169630-40-31169630-40-355 % similar Semaglutide910463-68-249 % similar 3,8,11-Trioxa-5-azatridecan-13-oic acid, 2,2-dimethyl-4-oxo-108466-89-347 % similar T-Boc-N-amido-peg1-acid1260092-44-139 % similar L-Proline 1,1-dimethylethyl ester2812-46-636 % similar 1-(1,1-Dimethylethyl) hydrogen L-glutamate45120-30-736 % similar Fmoc-D-glu-otbu109745-15-536 % similar Boc-D-glu(otbu)-oh104719-63-336 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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