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

• ChemBase ID: 206361
• Molecular Formular: C22H31ClN4O4
• Molecular Mass: 450.95894
• Monoisotopic Mass: 450.20338317
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1)N.Cl
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)N)C.Cl
• InChI: InChI=1S/C22H30N4O4.ClH/c1-13(2)19(22(29)30)25-20(27)14-7-9-26(10-8-14)21(28)17(23)11-15-12-24-18-6-4-3-5-16(15)18;/h3-6,12-14,17,19,24H,7-11,23H2,1-2H3,(H,25,27)(H,29,30);1H/t17-,19-;/m0./s1
• InChIKey: UVMKGFHLUDCTFE-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)-3-methylbutanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)-3-methylbutanoic acid hydrochloride

Database IDs

• PubChem SID: 164262271
• PubChem CID: 52994004

CALCULATED PROPERTIES

• Acid pKa: 3.5755603
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.0241007
• LogD (pH = 7.4): -1.1193752
• Log P: -1.0243037
• Molar Refractivity: 112.4933 cm^3
• Polarizability: 45.037235 Å^3
• Polar Surface Area: 128.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds