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

• ChemBase ID: 204109
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(CC)C)CC1)N
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)N)C
• InChI: InChI=1S/C23H32N4O4/c1-3-14(2)20(23(30)31)26-21(28)15-8-10-27(11-9-15)22(29)18(24)12-16-13-25-19-7-5-4-6-17(16)19/h4-7,13-15,18,20,25H,3,8-12,24H2,1-2H3,(H,26,28)(H,30,31)/t14?,18-,20-/m0/s1
• InChIKey: LEOVEARNUMKFIH-ZACQIXQRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260019
• PubChem CID: 16401057

CALCULATED PROPERTIES

• Acid pKa: 3.6369197
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.5796728
• LogD (pH = 7.4): -0.6743191
• Log P: -0.57943785
• Molar Refractivity: 117.0943 cm^3
• Polarizability: 46.877285 Å^3
• Polar Surface Area: 128.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds