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

• ChemBase ID: 217687
• Molecular Formular: C24H29Cl2N3O5
• Molecular Mass: 510.41016
• Monoisotopic Mass: 509.1484264
• SMILES: [C@H](NC(=O)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@H]1NCc2c(C1)cccc2)(C(=O)O)C(O)C.Cl
• Canonical SMILES: O=C(C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@H]1NCc2c(C1)cccc2)N[C@@H](C(=O)O)C(O)C.Cl
• InChI: InChI=1S/C24H28ClN3O5.ClH/c1-14(29)22(24(32)33)28-21(30)11-18(15-6-8-19(25)9-7-15)13-27-23(31)20-10-16-4-2-3-5-17(16)12-26-20;/h2-9,14,18,20,22,26,29H,10-13H2,1H3,(H,27,31)(H,28,30)(H,32,33);1H/t14?,18-,20-,22+;/m0./s1
• InChIKey: DYZOQNLWFSUJJQ-PBOHMJNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273597
• PubChem CID: 44667892

CALCULATED PROPERTIES

• Acid pKa: 3.269207
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.8543016
• LogD (pH = 7.4): -0.96450794
• Log P: -0.85647386
• Molar Refractivity: 123.3347 cm^3
• Polarizability: 48.27732 Å^3
• Polar Surface Area: 127.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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