(2S)-1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 203442
• Molecular Formular: C19H31N3O6
• Molecular Mass: 397.46594
• Monoisotopic Mass: 397.22128573
• SMILES: N1(C(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C)CC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N1CCC[C@H]1C(=O)O)C
• InChI: InChI=1S/C19H31N3O6/c1-12(20-18(27)28-19(2,3)4)15(23)21-10-7-13(8-11-21)16(24)22-9-5-6-14(22)17(25)26/h12-14H,5-11H2,1-4H3,(H,20,27)(H,25,26)/t12-,14-/m0/s1
• InChIKey: UPERZFWHYXDFQX-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259352
• PubChem CID: 6351835

CALCULATED PROPERTIES

• Acid pKa: 3.7540243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3835925
• LogD (pH = 7.4): -2.9198575
• 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