(2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 212797
• Molecular Formular: C27H39N3O6S
• Molecular Mass: 533.68006
• Monoisotopic Mass: 533.25595698
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)CCSC)(CC2)c2ccccc2)CCC1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C27H39N3O6S/c1-26(2,3)36-25(35)30-15-8-11-21(30)22(31)29-16-13-27(14-17-29,19-9-6-5-7-10-19)24(34)28-20(23(32)33)12-18-37-4/h5-7,9-10,20-21H,8,11-18H2,1-4H3,(H,28,34)(H,32,33)/t20-,21-/m0/s1
• InChIKey: GOGBISIOENUUHM-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268707
• PubChem CID: 16404667

CALCULATED PROPERTIES

• Acid pKa: 3.9086914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1069785
• LogD (pH = 7.4): -0.50478065
• Log P: 2.7042994
• Molar Refractivity: 142.039 cm^3
• Polarizability: 55.487186 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds