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

• ChemBase ID: 217852
• Molecular Formular: C16H23Cl2N3O5
• Molecular Mass: 408.27692
• Monoisotopic Mass: 407.10147621
• SMILES: [C@@H](NC(=O)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@@H](N)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](N)C.Cl
• InChI: InChI=1S/C16H22ClN3O5.ClH/c1-9(18)15(23)19-7-11(10-2-4-12(17)5-3-10)6-14(22)20-13(8-21)16(24)25;/h2-5,9,11,13,21H,6-8,18H2,1H3,(H,19,23)(H,20,22)(H,24,25);1H/t9-,11-,13-;/m0./s1
• InChIKey: AJUSPPBWTWDGBA-FGRQNRTPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273762
• PubChem CID: 44667621

CALCULATED PROPERTIES

• Molar Refractivity: 90.9677 cm^3
• Polarizability: 35.819572 Å^3
• Polar Surface Area: 141.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.2055564
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.903348
• LogD (pH = 7.4): -2.9410725
• Log P: -2.9032462

PROPERTIES

Product Information

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