(2S)-3-methyl-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanamido]methyl}cyclohexyl]formamido}pentanoic acid

• ChemBase ID: 211371
• Molecular Formular: C22H39N3O6
• Molecular Mass: 441.56156
• Monoisotopic Mass: 441.28388598
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C)CC1)[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C22H39N3O6/c1-7-13(2)17(20(28)29)25-19(27)16-10-8-15(9-11-16)12-23-18(26)14(3)24-21(30)31-22(4,5)6/h13-17H,7-12H2,1-6H3,(H,23,26)(H,24,30)(H,25,27)(H,28,29)/t13?,14-,15-,16-,17-/m0/s1
• InChIKey: SZPHHKGIDOFWOT-QKSACFKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanamido]methyl}cyclohexyl]formamido}pentanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]propanamido]methyl}cyclohexyl]formamido}pentanoic acid

Database IDs

• PubChem SID: 164267281
• PubChem CID: 16403827

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.1754278
• LogD (pH = 7.4): -0.54786146
• Log P: 2.4626923
• Molar Refractivity: 114.9681 cm^3
• Polarizability: 45.438362 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 4.233311

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds