(2S)-2-[bis(carboxymethyl)amino]-6-(12-sulfanyldodecanamido)hexanoic acid

• ChemBase ID: 153711
• Molecular Formular: C22H40N2O7S
• Molecular Mass: 476.6272
• Monoisotopic Mass: 476.25562263
• SMILES: C(CCCCCC(=O)NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)CCCCCS
• Canonical SMILES: SCCCCCCCCCCCC(=O)NCCCC[C@H](N(CC(=O)O)CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H40N2O7S/c25-19(13-8-6-4-2-1-3-5-7-11-15-32)23-14-10-9-12-18(22(30)31)24(16-20(26)27)17-21(28)29/h18,32H,1-17H2,(H,23,25)(H,26,27)(H,28,29)(H,30,31)/t18-/m0/s1
• InChIKey: DFNBCRSGLOPDAH-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[bis(carboxymethyl)amino]-6-(12-sulfanyldodecanamido)hexanoic acid
• IUPAC Traditional name: (2S)-2-[bis(carboxymethyl)amino]-6-(12-sulfanyldodecanamido)hexanoic acid
• Synonyms: N2,N2-Bis(carboxymethyl)-N6-(12-mercapto-1-oxododecyl)-L-lysine; N-[Nα,Nα-Bis(carboxymethyl)-L-lysine]-12-mercaptododecanamide

Database IDs

• CAS Number: 681239-95-2
• MDL Number: MFCD12912380
• Beilstein Number: 9676381
• PubChem SID: 162247850
• PubChem CID: 12150888

CALCULATED PROPERTIES

• Acid pKa: 2.3020391
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.6932639
• LogD (pH = 7.4): -6.0738482
• Log P: 2.4473078
• Molar Refractivity: 123.485 cm^3
• Polarizability: 48.675858 Å^3
• Polar Surface Area: 144.24 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-134 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90.0% (TLC)
• Grade: for complexometry
• Empirical Formula (Hill Notation): C22H40N2O7S