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

• ChemBase ID: 198940
• Molecular Formular: C22H37N3O6
• Molecular Mass: 439.54568
• Monoisotopic Mass: 439.26823592
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)CC(C)C)CC2)CCC1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H37N3O6/c1-14(2)13-16(20(28)29)23-18(26)15-8-11-24(12-9-15)19(27)17-7-6-10-25(17)21(30)31-22(3,4)5/h14-17H,6-13H2,1-5H3,(H,23,26)(H,28,29)/t16-,17-/m0/s1
• InChIKey: JFPKRMBOMUPSRN-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254850
• PubChem CID: 16399294

CALCULATED PROPERTIES

• Acid pKa: 3.940577
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0505321
• LogD (pH = 7.4): -1.5750037
• 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