(2S)-3-methyl-2-{[(1r,4r)-4-({[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}butanoic acid

• ChemBase ID: 211756
• Molecular Formular: C23H39N3O6
• Molecular Mass: 453.57226
• Monoisotopic Mass: 453.28388598
• SMILES: C(=O)(N1[C@H](C(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC2)CCC1)OC(C)(C)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C23H39N3O6/c1-14(2)18(21(29)30)25-19(27)16-10-8-15(9-11-16)13-24-20(28)17-7-6-12-26(17)22(31)32-23(3,4)5/h14-18H,6-13H2,1-5H3,(H,24,28)(H,25,27)(H,29,30)/t15-,16-,17-,18-/m0/s1
• InChIKey: VKHDMAIYRBONQW-XSLAGTTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267666
• PubChem CID: 16404054

CALCULATED PROPERTIES

• Acid pKa: 4.184742
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9575944
• LogD (pH = 7.4): -0.75303024
• Log P: 2.2907891
• Molar Refractivity: 118.0562 cm^3
• Polarizability: 46.55457 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds