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

• ChemBase ID: 210874
• Molecular Formular: C22H30N4O4S
• Molecular Mass: 446.563
• Monoisotopic Mass: 446.19877646
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)C(=O)O
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C22H30N4O4S/c1-31-11-8-17(23)21(28)26-9-6-14(7-10-26)20(27)25-19(22(29)30)12-15-13-24-18-5-3-2-4-16(15)18/h2-5,13-14,17,19,24H,6-12,23H2,1H3,(H,25,27)(H,29,30)/t17-,19-/m0/s1
• InChIKey: WKANBTZUEPOIRG-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266784
• PubChem CID: 16403532

CALCULATED PROPERTIES

• Acid pKa: 3.6423361
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.2618934
• LogD (pH = 7.4): -1.2948152
• Log P: -1.2595987
• Molar Refractivity: 120.5864 cm^3
• Polarizability: 48.099976 Å^3
• Polar Surface Area: 128.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds