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

• ChemBase ID: 201052
• Molecular Formular: C22H37N3O6
• Molecular Mass: 439.54568
• Monoisotopic Mass: 439.26823592
• SMILES: N1(C(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H37N3O6/c1-14(2)13-16(23-21(30)31-22(3,4)5)19(27)24-11-8-15(9-12-24)18(26)25-10-6-7-17(25)20(28)29/h14-17H,6-13H2,1-5H3,(H,23,30)(H,28,29)/t16-,17-/m0/s1
• InChIKey: AAMNUUFZBKJWJD-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256962
• PubChem CID: 16394711

CALCULATED PROPERTIES

• Acid pKa: 3.7540245
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1294823
• LogD (pH = 7.4): -1.6657474
• Log P: 1.617163
• Molar Refractivity: 114.0279 cm^3
• Polarizability: 44.72463 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