chempirical

Biotin-peg3-sh

C18H33N3O5S2CAS 1244028-52-1435.60 g/mol

Open in Covalent MOL file
SOHNOOOHSNHONH
AmideEtherSulfideThiolUrea

Properties

Molecular formula
C18H33N3O5S2
Molar mass
435.60 g/mol
Exact mass
435.1862 Da
logP
0.81Crippen estimate
Polar surface area
97.9 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
16
Stereocentres
R, S, Sin SMILES atom order

Hazards

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

Identifiers

CAS number
1244028-52-1
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCS)NC(=O)N2
InChIKey
QTWUUKJOPWRRPP-ZOBUZTSGSA-N
InChI
InChI=1S/C18H33N3O5S2/c22-16(19-5-6-24-7-8-25-9-10-26-11-12-27)4-2-1-3-15-17-14(13-28-15)20-18(23)21-17/h14-15,17,27H,1-13H2,(H,19,22)(H2,20,21,23)/t14-,15-,17-/m0/s1

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Work with Biotin-peg3-sh

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

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook