(2S)-3-carbamoyl-2-{[(1r,4r)-4-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]methyl}cyclohexyl]formamido}propanoic acid

• ChemBase ID: 211901
• Molecular Formular: C22H38N4O7
• Molecular Mass: 470.55972
• Monoisotopic Mass: 470.27404958
• SMILES: C(=O)(N[C@@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)CC1)C(C)C)OC(C)(C)C
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H38N4O7/c1-12(2)17(26-21(32)33-22(3,4)5)19(29)24-11-13-6-8-14(9-7-13)18(28)25-15(20(30)31)10-16(23)27/h12-15,17H,6-11H2,1-5H3,(H2,23,27)(H,24,29)(H,25,28)(H,26,32)(H,30,31)/t13-,14-,15-,17+/m0/s1
• InChIKey: HIKJQYULTOCLOZ-QBYUYEEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267811
• PubChem CID: 16404140

CALCULATED PROPERTIES

• Acid pKa: 3.881571
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.0541234
• LogD (pH = 7.4): -2.6536608
• Log P: 0.569369
• Molar Refractivity: 118.2247 cm^3
• Polarizability: 46.72411 Å^3
• Polar Surface Area: 176.92 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds