(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoyl]piperidin-4-yl}formamido)-4-methylpentanoic acid

• ChemBase ID: 203779
• Molecular Formular: C22H39N3O6
• Molecular Mass: 441.56156
• Monoisotopic Mass: 441.28388598
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CC(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H39N3O6/c1-13(2)12-16(20(28)29)23-18(26)15-8-10-25(11-9-15)19(27)17(14(3)4)24-21(30)31-22(5,6)7/h13-17H,8-12H2,1-7H3,(H,23,26)(H,24,30)(H,28,29)/t16-,17-/m0/s1
• InChIKey: HUIMUGVASZIPBT-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259689
• PubChem CID: 16400927

CALCULATED PROPERTIES

• Acid pKa: 3.940577
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.66536176
• LogD (pH = 7.4): -0.9601744
• Log P: 2.2319927
• Molar Refractivity: 115.3344 cm^3
• Polarizability: 45.438362 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds