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

• ChemBase ID: 218640
• Molecular Formular: C22H25Cl2N3O4
• Molecular Mass: 466.3576
• Monoisotopic Mass: 465.12221166
• SMILES: N1[C@H](C(=O)NC[C@H](CC(=O)NCC(=O)O)c2ccc(cc2)Cl)Cc2c(C1)cccc2.Cl
• Canonical SMILES: O=C(C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@H]1NCc2c(C1)cccc2)NCC(=O)O.Cl
• InChI: InChI=1S/C22H24ClN3O4.ClH/c23-18-7-5-14(6-8-18)17(10-20(27)25-13-21(28)29)12-26-22(30)19-9-15-3-1-2-4-16(15)11-24-19;/h1-8,17,19,24H,9-13H2,(H,25,27)(H,26,30)(H,28,29);1H/t17-,19-;/m0./s1
• InChIKey: FRBDPKWGJHLOLW-QQTWVUFVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274550
• PubChem CID: 44668217

CALCULATED PROPERTIES

• Acid pKa: 3.3073792
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.7926313
• LogD (pH = 7.4): -0.9026488
• Log P: -0.7946713
• Molar Refractivity: 112.8783 cm^3
• Polarizability: 43.958443 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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