(2S)-2-{[1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)piperidin-4-yl]formamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 203407
• Molecular Formular: C24H32N4O6
• Molecular Mass: 472.53408
• Monoisotopic Mass: 472.23218476
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H32N4O6/c1-24(2,3)34-23(33)26-14-20(29)28-10-8-15(9-11-28)21(30)27-19(22(31)32)12-16-13-25-18-7-5-4-6-17(16)18/h4-7,13,15,19,25H,8-12,14H2,1-3H3,(H,26,33)(H,27,30)(H,31,32)/t19-/m0/s1
• InChIKey: ITIRUQWWKRNXFA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)piperidin-4-yl]formamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(1-{2-[(tert-butoxycarbonyl)amino]acetyl}piperidin-4-yl)formamido]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164259317
• PubChem CID: 16400724

CALCULATED PROPERTIES

• Acid pKa: 3.9423327
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.28821915
• LogD (pH = 7.4): -1.9145012
• Log P: 1.2767113
• Molar Refractivity: 123.8768 cm^3
• Polarizability: 49.133938 Å^3
• Polar Surface Area: 140.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds