2-(adamantan-1-ylformamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 246256
• Molecular Formular: C16H25NO3S
• Molecular Mass: 311.4396
• Monoisotopic Mass: 311.15551467
• SMILES: C12(C(=O)NC(C(=O)O)CCSC)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H25NO3S/c1-21-3-2-13(14(18)19)17-15(20)16-7-10-4-11(8-16)6-12(5-10)9-16/h10-13H,2-9H2,1H3,(H,17,20)(H,18,19)
• InChIKey: DLCLYUTWBTWFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-ylformamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(adamantan-1-ylformamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-[(1-adamantylcarbonyl)amino]-4-(methylthio)butanoic acid

Database IDs

• CAS Number: 21394-53-6
• MDL Number: MFCD03035714
• PubChem SID: 164302166
• PubChem CID: 4961919

CALCULATED PROPERTIES

• Acid pKa: 4.1476693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.126034
• LogD (pH = 7.4): -0.57389605
• Log P: 2.4946856
• Molar Refractivity: 82.7744 cm^3
• Polarizability: 32.81677 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%