(2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 162546
• Molecular Formular: C27H47N5O7S
• Molecular Mass: 585.75638
• Monoisotopic Mass: 585.31961987
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C27H47N5O7S/c1-27(2,3)39-26(38)31-18(24(35)36)11-8-10-16-29-21(33)13-5-4-9-15-28-22(34)14-7-6-12-20-23-19(17-40-20)30-25(37)32-23/h18-20,23H,4-17H2,1-3H3,(H,28,34)(H,29,33)(H,31,38)(H,35,36)(H2,30,32,37)/t18-,19-,20-,23-/m0/s1
• InChIKey: LPJWUKCJHUOTJU-MXBUBSDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2S)-6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-2-[(tert-butoxycarbonyl)amino]hexanoic acid
• Synonyms: N2-[(1,1-Dimethylethoxy)carbonyl]-N6-[6-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]-L-lysine; Bio-Lys(bioinamidocaproyl)-OH; Biotin-cap-α-boclys-OH; N2-t-Boc-N6-(biotinamido-6-N-caproylamido)lysine

Database IDs

• CAS Number: 102910-26-9
• PubChem SID: 162256681
• PubChem CID: 46783662

CALCULATED PROPERTIES

• Log P: 1.4526293
• Molar Refractivity: 150.9934 cm^3
• Polarizability: 59.377007 Å^3
• Polar Surface Area: 174.96 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false
• Acid pKa: 3.9344783
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -0.11995928
• LogD (pH = 7.4): -1.7428669

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: 95-98°C

Safety Information

• Storage Condition: -20°C Freezer