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

• ChemBase ID: 218271
• Molecular Formular: C20H31Cl2N3O4
• Molecular Mass: 448.38384
• Monoisotopic Mass: 447.16916185
• SMILES: C(=O)(NC[C@H](CC(=O)N[C@H](C(=O)O)C(C)C)c1ccc(cc1)Cl)[C@@H](N)C(C)C.Cl
• Canonical SMILES: Clc1ccc(cc1)[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)CNC(=O)[C@H](C(C)C)N.Cl
• InChI: InChI=1S/C20H30ClN3O4.ClH/c1-11(2)17(22)19(26)23-10-14(13-5-7-15(21)8-6-13)9-16(25)24-18(12(3)4)20(27)28;/h5-8,11-12,14,17-18H,9-10,22H2,1-4H3,(H,23,26)(H,24,25)(H,27,28);1H/t14-,17-,18-;/m0./s1
• InChIKey: HCQPWHWAESWHFZ-NZZVAKLFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274181
• PubChem CID: 44667319

CALCULATED PROPERTIES

• Acid pKa: 3.4562027
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.082559355
• LogD (pH = 7.4): -0.10931976
• Log P: -0.08120241
• Molar Refractivity: 107.4152 cm^3
• Polarizability: 42.47349 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