chempirical

6-[[5-[(3As,4S,6ar)-hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-4-yl]-1-oxopentyl]amino]hexanoic acid

C16H27N3O4SCAS 72040-64-3357.47 g/mol

Open in Covalent MOL file
OHONHOSNHOHN
Carboxylic acidSulfide

Properties

Molecular formula
C16H27N3O4S
Molar mass
357.47 g/mol
Exact mass
357.1722 Da
Melting point
156 °C
logP
2.52Crippen estimate
Polar surface area
114.5 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
11
Stereocentres
S, R, Sin SMILES atom order

Identifiers

CAS number
72040-64-3
SMILES
O=C(O)CCCCCN=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21
InChIKey
CMUGHZFPFWNUQT-HUBLWGQQSA-N
InChI
InChI=1S/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-/m0/s1

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

Names and synonyms

9 names
  • Hexanoic acid, 6-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-
  • Hexanoic acid, 6-[[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]-, [3aS-(3aα,4β,6aα)]-
  • Hexanoic acid, 6-[5-(tetrahydro-2-oxothieno[3,4-d]imidazolin-4-yl)valeramido]-
  • 1H-Thieno[3,4-d]imidazole, hexanoic acid deriv.
  • 6-Biotinamidocaproic acid
  • 6-[(Biotinyl)amino]hexanoic acid
  • Biotin X
  • 6-(Biotinylamino)caproic acid
  • N-Biotinyl-6-aminohexanoic acid

Work with 6-[[5-[(3As,4S,6ar)-hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-4-yl]-1-oxopentyl]amino]hexanoic 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

Biotin22879-79-479 % similar Biotin58-85-579 % similar Biotinamidocaproyl hydrazide109276-34-876 % similar Biocytin576-19-272 % similar Nhs-lc-biotin72040-63-272 % similar (3As,4S,6ar)-N-[2-(2-aminoethoxy)ethyl]hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanamide811442-85-063 % similar Biotin hydrazide66640-86-663 % similar Biotin peg2 amine138529-46-162 % similar

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

Elsewhere

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