Desthiobiotin

C10H18N2O3CAS 533-48-2214.26 g/mol

Open in Covalent MOL file
NHOHNOHO
Carboxylic acid

Properties

Molecular formula
C10H18N2O3
Molar mass
214.26 g/mol
Exact mass
214.1317 Da
Melting point
157 °C
logP
1.30Crippen estimate
Polar surface area
81.9 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
6
Stereocentres
S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
533-48-2
SMILES
C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O
InChIKey
AUTOLBMXDDTRRT-JGVFFNPUSA-N
InChI
InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1

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Names and synonyms

10 names
  • 4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, (4R,5S)-
  • 4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, (4R-cis)-
  • (4R,5S)-5-Methyl-2-oxo-4-imidazolidinehexanoic acid
  • Biotin, dethio-
  • Dethiobiotin
  • d-Dethiobiotin
  • 5-Methyl-2-oxo-4-imidazolidinecaproic acid
  • ε-(4-Methyl-5-imidazolidone-2)caproic acid
  • 4-Methyl-5-(ω-carboxyamyl)imidazolidone-2
  • (+)-Dethiobiotin

Work with Desthiobiotin

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

Isononanoic acid26896-18-451 % similar Isostearic acid2724-58-551 % similar Biotin22879-79-449 % similar Biotin58-85-549 % similar Isooctanoic acid25103-52-049 % similar Cyclohexanebutanoic acid4441-63-844 % similar Isopropyl triisostearoyl titanate61417-49-043 % similar 6-[5-(2-Oxo-hexahydro-thieno[3,4-D]imidazol-4-yl)-pentanoylamino]-hexanoic acid72040-64-343 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl 3-carbamoylpyrrolidine-1-carboxylate122684-34-8 5-Oxo-(1,4)diazepane-1-carboxylic acid tert-butyl ester190900-21-1 1,1-Dimethylethyl (2S)-2-(aminocarbonyl)-1-pyrrolidinecarboxylate35150-07-3 D-1-N-Boc-prolinamide70138-72-6

Elsewhere

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