(2R)-2-({1-[(4S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}formamido)propanoic acid

• ChemBase ID: 214425
• Molecular Formular: C24H33N3O6S
• Molecular Mass: 491.60032
• Monoisotopic Mass: 491.20900679
• SMILES: N1([C@@H](C(=O)N2CCC(C(=O)N[C@@H](C(=O)O)C)(CC2)c2ccccc2)CSC1)C(=O)OC(C)(C)C
• Canonical SMILES: C[C@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@H]1CSCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C24H33N3O6S/c1-16(20(29)30)25-21(31)24(17-8-6-5-7-9-17)10-12-26(13-11-24)19(28)18-14-34-15-27(18)22(32)33-23(2,3)4/h5-9,16,18H,10-15H2,1-4H3,(H,25,31)(H,29,30)/t16-,18-/m1/s1
• InChIKey: LHCOOACTUZDLLX-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({1-[(4S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}formamido)propanoic acid
• IUPAC Traditional name: (2R)-2-({1-[(4S)-3-(tert-butoxycarbonyl)-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}formamido)propanoic acid

Database IDs

• PubChem SID: 164270335
• PubChem CID: 16405355

CALCULATED PROPERTIES

• Acid pKa: 3.8531747
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2624168
• LogD (pH = 7.4): -1.3238784
• Log P: 1.9132749
• Molar Refractivity: 127.7101 cm^3
• Polarizability: 49.994705 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds