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

• ChemBase ID: 205403
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)N)CC1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H30N4O4/c27-21(14-17-6-2-1-3-7-17)25(32)30-12-10-18(11-13-30)24(31)29-23(26(33)34)15-19-16-28-22-9-5-4-8-20(19)22/h1-9,16,18,21,23,28H,10-15,27H2,(H,29,31)(H,33,34)/t21-,23-/m0/s1
• InChIKey: MXTRLLSCRUQSFF-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261313
• PubChem CID: 16401364

CALCULATED PROPERTIES

• Acid pKa: 3.6423247
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.25568727
• LogD (pH = 7.4): -0.34056377
• Log P: -0.25507182
• Molar Refractivity: 128.1167 cm^3
• Polarizability: 50.944515 Å^3
• Polar Surface Area: 128.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds