(2S)-1-[(2R)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 211530
• Molecular Formular: C25H35N3O6
• Molecular Mass: 473.5619
• Monoisotopic Mass: 473.25258586
• SMILES: N1(C(=O)[C@H](NC(=O)C2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2)C)[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C25H35N3O6/c1-17(20(29)28-14-8-11-19(28)21(30)31)26-22(32)25(18-9-6-5-7-10-18)12-15-27(16-13-25)23(33)34-24(2,3)4/h5-7,9-10,17,19H,8,11-16H2,1-4H3,(H,26,32)(H,30,31)/t17-,19+/m1/s1
• InChIKey: APFSPCUHSRKGGQ-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267440
• PubChem CID: 16403919

CALCULATED PROPERTIES

• Acid pKa: 3.6532283
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20888646
• LogD (pH = 7.4): -1.2708471
• Log P: 2.052871
• Molar Refractivity: 124.9503 cm^3
• Polarizability: 48.755104 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