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

• ChemBase ID: 211270
• Molecular Formular: C20H34N4O7
• Molecular Mass: 442.50656
• Monoisotopic Mass: 442.24274945
• 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)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](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C20H34N4O7/c1-11(23-19(30)31-20(2,3)4)16(26)22-10-12-5-7-13(8-6-12)17(27)24-14(18(28)29)9-15(21)25/h11-14H,5-10H2,1-4H3,(H2,21,25)(H,22,26)(H,23,30)(H,24,27)(H,28,29)/t11-,12-,13-,14+/m1/s1
• InChIKey: IMWXYFOBMBVTQY-SYQHCUMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267180
• PubChem CID: 16403764

CALCULATED PROPERTIES

• Acid pKa: 3.881571
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.9416187
• LogD (pH = 7.4): -3.541156
• Log P: -0.3181262
• Molar Refractivity: 109.2291 cm^3
• Polarizability: 43.075493 Å^3
• Polar Surface Area: 176.92 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds