(2S)-3-(tert-butyldisulfanyl)-2-[({[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbonyl)amino]propanoic acid

• ChemBase ID: 85155
• Molecular Formular: C19H29NO6S2
• Molecular Mass: 431.56666
• Monoisotopic Mass: 431.14362965
• SMILES: N([C@@H](C(=O)O)CSSC(C)(C)C)C(=O)OC(c1cc(cc(c1)OC)OC)(C)C
• Canonical SMILES: COc1cc(OC)cc(c1)C(OC(=O)N[C@@H](C(=O)O)CSSC(C)(C)C)(C)C
• InChI: InChI=1S/C19H29NO6S2/c1-18(2,3)28-27-11-15(16(21)22)20-17(23)26-19(4,5)12-8-13(24-6)10-14(9-12)25-7/h8-10,15H,11H2,1-7H3,(H,20,23)(H,21,22)/t15-/m1/s1
• InChIKey: OJGJRVTZWDEOKO-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(tert-butyldisulfanyl)-2-[({[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbonyl)amino]propanoic acid
• IUPAC Traditional name: (2S)-3-(tert-butyldisulfanyl)-2-[({[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbonyl)amino]propanoic acid
• Synonyms: 3-(tert-butyldithio)-2-({[1-(3,5-dimethoxyphenyl)-1-methylethoxy]carbonyl}amino)propanoic acid

Database IDs

• MDL Number: MFCD00831987
• PubChem SID: 162072271
• PubChem CID: 45933863

CALCULATED PROPERTIES

• Acid pKa: 3.437494
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.457914
• LogD (pH = 7.4): 0.116463535
• Log P: 3.5095928
• Molar Refractivity: 112.3951 cm^3
• Polarizability: 44.251747 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true