(2S)-2-[(3R)-4-[(2R)-2-amino-3-methylbutanamido]-3-(4-chlorophenyl)butanamido]propanoic acid hydrochloride

• ChemBase ID: 218229
• Molecular Formular: C18H27Cl2N3O4
• Molecular Mass: 420.33068
• Monoisotopic Mass: 419.13786172
• SMILES: C(=O)(NC[C@H](CC(=O)N[C@H](C(=O)O)C)c1ccc(cc1)Cl)[C@H](N)C(C)C.Cl
• Canonical SMILES: O=C(C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@@H](C(C)C)N)N[C@H](C(=O)O)C.Cl
• InChI: InChI=1S/C18H26ClN3O4.ClH/c1-10(2)16(20)17(24)21-9-13(12-4-6-14(19)7-5-12)8-15(23)22-11(3)18(25)26;/h4-7,10-11,13,16H,8-9,20H2,1-3H3,(H,21,24)(H,22,23)(H,25,26);1H/t11-,13-,16+;/m0./s1
• InChIKey: DUXAPOPJBOKXGN-ONSHJTMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3R)-4-[(2R)-2-amino-3-methylbutanamido]-3-(4-chlorophenyl)butanamido]propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-[(3R)-4-[(2R)-2-amino-3-methylbutanamido]-3-(4-chlorophenyl)butanamido]propanoic acid hydrochloride

Database IDs

• PubChem SID: 164274139
• PubChem CID: 45598225

CALCULATED PROPERTIES

• Acid pKa: 3.3355129
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.96943873
• LogD (pH = 7.4): -0.9969726
• Log P: -0.9686165
• Molar Refractivity: 98.4196 cm^3
• Polarizability: 38.808575 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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