(2S)-2-[(3R)-4-[(2S)-2-aminopropanamido]-3-(4-chlorophenyl)butanamido]-4-methylpentanoic acid hydrochloride

• ChemBase ID: 217896
• Molecular Formular: C19H29Cl2N3O4
• Molecular Mass: 434.35726
• Monoisotopic Mass: 433.15351178
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@@H](N)C.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@@H](N)C)C.Cl
• InChI: InChI=1S/C19H28ClN3O4.ClH/c1-11(2)8-16(19(26)27)23-17(24)9-14(10-22-18(25)12(3)21)13-4-6-15(20)7-5-13;/h4-7,11-12,14,16H,8-10,21H2,1-3H3,(H,22,25)(H,23,24)(H,26,27);1H/t12-,14-,16-;/m0./s1
• InChIKey: WBAACBRYIGKRSU-SAJNASKISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3R)-4-[(2S)-2-aminopropanamido]-3-(4-chlorophenyl)butanamido]-4-methylpentanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-[(3R)-4-[(2S)-2-aminopropanamido]-3-(4-chlorophenyl)butanamido]-4-methylpentanoic acid hydrochloride

Database IDs

• PubChem SID: 164273806
• PubChem CID: 44667657

CALCULATED PROPERTIES

• Acid pKa: 3.5157876
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.6036783
• LogD (pH = 7.4): -0.639531
• Log P: -0.6022854
• Molar Refractivity: 103.0976 cm^3
• Polarizability: 40.640484 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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