(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 200209
• Molecular Formular: C25H37N3O6S
• Molecular Mass: 507.64278
• Monoisotopic Mass: 507.24030692
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CCSC)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H37N3O6S/c1-25(2,3)34-24(33)27-20(16-17-8-6-5-7-9-17)22(30)28-13-10-18(11-14-28)21(29)26-19(23(31)32)12-15-35-4/h5-9,18-20H,10-16H2,1-4H3,(H,26,29)(H,27,33)(H,31,32)/t19-,20-/m0/s1
• InChIKey: KWGQUMHGCOUMAP-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl]piperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164256119
• PubChem CID: 16399586

CALCULATED PROPERTIES

• Acid pKa: 3.836211
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7308851
• LogD (pH = 7.4): -0.84724903
• Log P: 2.398142
• Molar Refractivity: 134.3729 cm^3
• Polarizability: 52.539326 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds