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

• ChemBase ID: 211312
• Molecular Formular: C24H43N3O6
• Molecular Mass: 469.61472
• Monoisotopic Mass: 469.31518611
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)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](C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H43N3O6/c1-8-15(4)19(22(30)31)26-20(28)17-11-9-16(10-12-17)13-25-21(29)18(14(2)3)27-23(32)33-24(5,6)7/h14-19H,8-13H2,1-7H3,(H,25,29)(H,26,28)(H,27,32)(H,30,31)/t15?,16-,17-,18-,19-/m0/s1
• InChIKey: UJDWMJUPHRWHSD-WNBKYALVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267222
• PubChem CID: 16403793

CALCULATED PROPERTIES

• Acid pKa: 4.233311
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.062923
• LogD (pH = 7.4): 0.33963376
• Log P: 3.3501873
• Molar Refractivity: 123.9637 cm^3
• Polarizability: 49.10155 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds