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

• ChemBase ID: 207016
• Molecular Formular: C22H31ClN4O4S
• Molecular Mass: 483.02394
• Monoisotopic Mass: 482.17545417
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CCSC)CC1)N.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)N.Cl
• InChI: InChI=1S/C22H30N4O4S.ClH/c1-31-11-8-19(22(29)30)25-20(27)14-6-9-26(10-7-14)21(28)17(23)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);1H/t17-,19-;/m0./s1
• InChIKey: DEQBINHIECEWGN-QQTWVUFVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262926
• PubChem CID: 52994014

CALCULATED PROPERTIES

• Acid pKa: 3.536221
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.2600864
• LogD (pH = 7.4): -1.35572
• Log P: -1.2605399
• Molar Refractivity: 120.5864 cm^3
• Polarizability: 48.099983 Å^3
• Polar Surface Area: 128.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds