(2S)-2-[(3R)-3-(4-chlorophenyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamido]-3-hydroxypropanoic acid hydrochloride

• ChemBase ID: 218666
• Molecular Formular: C23H27Cl2N3O5
• Molecular Mass: 496.38358
• Monoisotopic Mass: 495.13277634
• SMILES: [C@@H](NC(=O)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@H]1NCc2c(C1)cccc2)(C(=O)O)CO.Cl
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C23H26ClN3O5.ClH/c24-18-7-5-14(6-8-18)17(10-21(29)27-20(13-28)23(31)32)12-26-22(30)19-9-15-3-1-2-4-16(15)11-25-19;/h1-8,17,19-20,25,28H,9-13H2,(H,26,30)(H,27,29)(H,31,32);1H/t17-,19-,20-;/m0./s1
• InChIKey: NIBJDFGXPCHXFC-QEXYDYNRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3R)-3-(4-chlorophenyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamido]-3-hydroxypropanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-[(3R)-3-(4-chlorophenyl)-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanamido]-3-hydroxypropanoic acid hydrochloride

Database IDs

• PubChem SID: 164274576
• PubChem CID: 44667807

CALCULATED PROPERTIES

• Acid pKa: 3.20555
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.2710243
• LogD (pH = 7.4): -1.3815025
• Log P: -1.2733927
• Molar Refractivity: 118.9159 cm^3
• Polarizability: 46.44421 Å^3
• Polar Surface Area: 127.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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