chempirical

Biotinyl-4-nitrophenyl ester

C16H19N3O5SCAS 33755-53-2365.40 g/mol

Open in Covalent MOL file
SOON+OO−NHONH
EsterNitroSulfideUrea

Properties

Molecular formula
C16H19N3O5S
Molar mass
365.40 g/mol
Exact mass
365.1045 Da
logP
2.23Crippen estimate
Polar surface area
110.6 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
7
Stereocentres
R, S, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
33755-53-2
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)N2
InChIKey
YUDNXDTXQPYKCA-YDHLFZDLSA-N
InChI
InChI=1S/C16H19N3O5S/c20-14(24-11-7-5-10(6-8-11)19(22)23)4-2-1-3-13-15-12(9-25-13)17-16(21)18-15/h5-8,12-13,15H,1-4,9H2,(H2,17,18,21)/t12-,13-,15-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • D-Biotin P-nitrophenyl ester

Work with Biotinyl-4-nitrophenyl ester

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

p-Nitrophenyl palmitate1492-30-453 % similar p-Nitrophenyl laurate1956-11-253 % similar N-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-6-((5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno(3,4-d)imidazol-4-yl)pentanoyl)amino)hexanamide89889-52-145 % similar Biotinylamidoethylacetamide111790-37-545 % similar Biotin-peg3-sh1244028-52-142 % similar Biotin-PEG8-NHS ester2143968-03-842 % similar Fmoc-D-lys(biotin)-oh110990-09-540 % similar Fmoc-Lys(biotinyl)-OH146987-10-240 % similar

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

Same formula

Cephalexin monohydrate23325-78-2 Amoxicillin26787-78-0 Cefroxadine51762-05-1 Amoxicillin piperazine-2,5-dione94659-47-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook