(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoyl]piperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 200377
• Molecular Formular: C22H39N3O6S
• Molecular Mass: 473.62656
• Monoisotopic Mass: 473.25595698
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CCSC)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C22H39N3O6S/c1-14(2)13-17(24-21(30)31-22(3,4)5)19(27)25-10-7-15(8-11-25)18(26)23-16(20(28)29)9-12-32-6/h14-17H,7-13H2,1-6H3,(H,23,26)(H,24,30)(H,28,29)/t16-,17-/m0/s1
• InChIKey: PLMUEMKMNVFUJT-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoyl]piperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoyl]piperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164256287
• PubChem CID: 16399620

CALCULATED PROPERTIES

• Acid pKa: 3.836211
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.3286689
• LogD (pH = 7.4): -1.2494651
• Log P: 1.9959258
• Molar Refractivity: 123.4275 cm^3
• Polarizability: 48.503426 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds