(2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

• ChemBase ID: 200294
• Molecular Formular: C25H35N3O6
• Molecular Mass: 473.5619
• Monoisotopic Mass: 473.25258586
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)Cc3ccccc3)CC2)CCC1
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H35N3O6/c1-25(2,3)34-24(33)28-13-7-10-20(28)22(30)27-14-11-18(12-15-27)21(29)26-19(23(31)32)16-17-8-5-4-6-9-17/h4-6,8-9,18-20H,7,10-16H2,1-3H3,(H,26,29)(H,31,32)/t19-,20-/m0/s1
• InChIKey: VVGAANIDABCMEP-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256204
• PubChem CID: 16394714

CALCULATED PROPERTIES

• Acid pKa: 3.8605192
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3755964
• LogD (pH = 7.4): -1.2141677
• Log P: 2.0193791
• Molar Refractivity: 124.9733 cm^3
• Polarizability: 48.756985 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds