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

• ChemBase ID: 162084
• Molecular Formular: C22H34N6O9S3
• Molecular Mass: 622.73516
• Monoisotopic Mass: 622.1549397
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCSSCCC(=O)NC(C(=O)NCC(=O)O)C(=O)NCC(=O)O
• Canonical SMILES: O=C(NCCSSCCC(=O)NC(C(=O)NCC(=O)O)C(=O)NCC(=O)O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C22H34N6O9S3/c29-14(4-2-1-3-13-18-12(11-38-13)26-22(37)28-18)23-6-8-40-39-7-5-15(30)27-19(20(35)24-9-16(31)32)21(36)25-10-17(33)34/h12-13,18-19H,1-11H2,(H,23,29)(H,24,35)(H,25,36)(H,27,30)(H,31,32)(H,33,34)(H2,26,28,37)/t12-,13-,18-/m0/s1
• InChIKey: OPCNVNMNEYRYNE-LXIYXOSZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162256219
• PubChem CID: 71313988

CALCULATED PROPERTIES

• Acid pKa: 3.0514474
• H Acceptors: 9
• H Donor: 8
• LogD (pH = 5.5): -7.114563
• LogD (pH = 7.4): -9.744798
• Log P: -2.9719977
• Molar Refractivity: 147.1774 cm^3
• Polarizability: 57.63355 Å^3
• Polar Surface Area: 232.13 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - B394210

A cleavable biotin crosslinker.