3-(2-{3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)disulfanyl]propanamido}-2-[(2-carboxyethyl)carbamoyl]acetamido)propanoic acid

• ChemBase ID: 162085
• Molecular Formular: C24H38N6O9S3
• Molecular Mass: 650.78832
• Monoisotopic Mass: 650.18623983
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCSSCCC(=O)NC(C(=O)NCCC(=O)O)C(=O)NCCC(=O)O
• Canonical SMILES: O=C(NCCSSCCC(=O)NC(C(=O)NCCC(=O)O)C(=O)NCCC(=O)O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C24H38N6O9S3/c31-16(4-2-1-3-15-20-14(13-40-15)28-24(39)30-20)25-10-12-42-41-11-7-17(32)29-21(22(37)26-8-5-18(33)34)23(38)27-9-6-19(35)36/h14-15,20-21H,1-13H2,(H,25,31)(H,26,37)(H,27,38)(H,29,32)(H,33,34)(H,35,36)(H2,28,30,39)/t14-,15-,20-/m0/s1
• InChIKey: OXQIHBJKAUHXPU-AVYPCKFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)disulfanyl]propanamido}-2-[(2-carboxyethyl)carbamoyl]acetamido)propanoic acid
• IUPAC Traditional name: 3-(2-{3-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)disulfanyl]propanamido}-2-[(2-carboxyethyl)carbamoyl]acetamido)propanoic acid
• Synonyms: Biotinylamidoethyl]-dithiomethylenemalonic Acid Bis(3-aminopropionic Acid)

Database IDs

• PubChem SID: 162256220
• PubChem CID: 57369246

CALCULATED PROPERTIES

• Acid pKa: 3.6346362
• H Acceptors: 9
• H Donor: 8
• LogD (pH = 5.5): -5.6407266
• LogD (pH = 7.4): -8.8876505
• Log P: -2.4979722
• Molar Refractivity: 156.5762 cm^3
• Polarizability: 61.270267 Å^3
• Polar Surface Area: 232.13 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethanol; Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B394220

A cleavable biotin crosslinker.