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

• ChemBase ID: 202519
• Molecular Formular: C24H35N3O6S
• Molecular Mass: 493.6162
• Monoisotopic Mass: 493.22465686
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CSC)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H35N3O6S/c1-24(2,3)33-23(32)26-18(14-16-8-6-5-7-9-16)21(29)27-12-10-17(11-13-27)20(28)25-19(15-34-4)22(30)31/h5-9,17-19H,10-15H2,1-4H3,(H,25,28)(H,26,32)(H,30,31)/t18-,19-/m0/s1
• InChIKey: RFBBHVXDVLMVOM-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258429
• PubChem CID: 16400203

CALCULATED PROPERTIES

• Acid pKa: 3.7582207
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.43970448
• LogD (pH = 7.4): -1.098804
• Log P: 2.1822748
• Molar Refractivity: 129.6615 cm^3
• Polarizability: 50.70679 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds