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

• ChemBase ID: 218704
• Molecular Formular: C18H27Cl2N3O5
• Molecular Mass: 436.33008
• Monoisotopic Mass: 435.13277634
• SMILES: [C@@H](NC(=O)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@@H](N)C(C)C)(C(=O)O)CO.Cl
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@H](C(C)C)N.Cl
• InChI: InChI=1S/C18H26ClN3O5.ClH/c1-10(2)16(20)17(25)21-8-12(11-3-5-13(19)6-4-11)7-15(24)22-14(9-23)18(26)27;/h3-6,10,12,14,16,23H,7-9,20H2,1-2H3,(H,21,25)(H,22,24)(H,26,27);1H/t12-,14-,16-;/m0./s1
• InChIKey: ZLRQOUBCMLKVCY-SAJNASKISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274614
• PubChem CID: 44667371

CALCULATED PROPERTIES

• Acid pKa: 3.205557
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.0158503
• LogD (pH = 7.4): -2.044014
• Log P: -2.015461
• Molar Refractivity: 99.9633 cm^3
• Polarizability: 39.4721 Å^3
• Polar Surface Area: 141.75 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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