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

• ChemBase ID: 198598
• Molecular Formular: C19H31N3O6
• Molecular Mass: 397.46594
• Monoisotopic Mass: 397.22128573
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C)CC2)CCC1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C19H31N3O6/c1-12(17(25)26)20-15(23)13-7-10-21(11-8-13)16(24)14-6-5-9-22(14)18(27)28-19(2,3)4/h12-14H,5-11H2,1-4H3,(H,20,23)(H,25,26)/t12-,14-/m0/s1
• InChIKey: XESSLFDXSHTCEV-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254508
• PubChem CID: 6351223

CALCULATED PROPERTIES

• Acid pKa: 3.7380066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3990499
• LogD (pH = 7.4): -2.9267137
• Log P: 0.36305282
• Molar Refractivity: 100.3543 cm^3
• Polarizability: 39.242474 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds