5-[(3aS,4S,6aR)-1-[bis(4-methoxyphenyl)(phenyl)methyl]-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

• ChemBase ID: 153912
• Molecular Formular: C31H34N2O5S
• Molecular Mass: 546.67706
• Monoisotopic Mass: 546.2188432
• SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)N1[C@H]2CS[C@H]([C@H]2NC1=O)CCCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)C(N1C(=O)N[C@H]2[C@@H]1CS[C@H]2CCCCC(=O)O)(c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C31H34N2O5S/c1-37-24-16-12-22(13-17-24)31(21-8-4-3-5-9-21,23-14-18-25(38-2)19-15-23)33-26-20-39-27(29(26)32-30(33)36)10-6-7-11-28(34)35/h3-5,8-9,12-19,26-27,29H,6-7,10-11,20H2,1-2H3,(H,32,36)(H,34,35)/t26-,27-,29-/m0/s1
• InChIKey: RMWVJZXKPGLZEJ-YCVJPRETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-1-[bis(4-methoxyphenyl)(phenyl)methyl]-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-1-[bis(4-methoxyphenyl)(phenyl)methyl]-2-oxo-tetrahydro-3H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
• Synonyms: D-Biotin 4,4′-dimethoxytrityl ester; DMT-Biotin; 1-N-(4,4′-Dimethoxytrityl)-D-(+)-biotin; D-生物素 4,4′-二甲氧基三苯甲酯; DMT-生物素; 1-N-(4,4′-二甲氧基三苯甲基)-D-(+)-生物素

Database IDs

• MDL Number: MFCD08704503
• Beilstein Number: 7673243
• PubChem SID: 162248051
• PubChem CID: 11592031

CALCULATED PROPERTIES

• Acid pKa: 4.2692676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1313496
• LogD (pH = 7.4): 2.3995593
• Log P: 5.384712
• Molar Refractivity: 152.9242 cm^3
• Polarizability: 59.25631 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Faceshields, Gloves, Goggles

Product Information

• Purity: >95%; 98% (HPLC)
• Contains: ≤3% Pyridine as stabilizer
• Empirical Formula (Hill Notation): C31H34N2O5S