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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-aminoethyl)pentanamide; trifluoroacetic acid
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ChemBase ID:
153861
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Molecular Formular:
C14H23F3N4O4S
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Molecular Mass:
400.4170296
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Monoisotopic Mass:
400.1392109
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SMILES and InChIs
SMILES:
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCN)NC(=O)N2.C(=O)(C(F)(F)F)O
Canonical SMILES:
OC(=O)C(F)(F)F.NCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C12H22N4O2S.C2HF3O2/c13-5-6-14-10(17)4-2-1-3-9-11-8(7-19-9)15-12(18)16-11;3-2(4,5)1(6)7/h8-9,11H,1-7,13H2,(H,14,17)(H2,15,16,18);(H,6,7)/t8-,9-,11-;/m0./s1
InChIKey:
IVRQHQHWTOYIDN-GRIHUTHFSA-N
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Cite this record
CBID:153861 http://www.chembase.cn/molecule-153861.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-aminoethyl)pentanamide; trifluoroacetic acid
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IUPAC Traditional name
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5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-aminoethyl)pentanamide; trifluoroacetic acid
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Synonyms
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N-(2-Aminoethyl)biotinamide
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N-(2-Aminoethyl)biotinamide trifluoroacetate salt
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N-Biotinyl-ethylenediamine trifluoroacetate salt
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N-Biotinyl-ethylenediamine
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.492653
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H Acceptors
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3
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H Donor
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4
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LogD (pH = 5.5)
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-4.0026336
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LogD (pH = 7.4)
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-2.808946
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Log P
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-1.0608267
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Molar Refractivity
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74.7196 cm3
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Polarizability
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29.558512 Å3
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Polar Surface Area
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96.25 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
08599
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Application Nucleophilic biotinylation reagent for the conjugation of various substrates and their identification and quantification using biotin-binding fluorescent labels |
PATENTS
PATENTS
PubChem Patent
Google Patent