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

• ChemBase ID: 217957
• Molecular Formular: C19H29Cl2N3O5
• Molecular Mass: 450.35666
• Monoisotopic Mass: 449.1484264
• SMILES: [C@@H](NC(=O)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@@H](N)C(C)C)(C(=O)O)C(O)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(O)C.Cl
• InChI: InChI=1S/C19H28ClN3O5.ClH/c1-10(2)16(21)18(26)22-9-13(12-4-6-14(20)7-5-12)8-15(25)23-17(11(3)24)19(27)28;/h4-7,10-11,13,16-17,24H,8-9,21H2,1-3H3,(H,22,26)(H,23,25)(H,27,28);1H/t11?,13-,16-,17-;/m0./s1
• InChIKey: IWCPMXLPQYVILG-RMHWAYDZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273867
• PubChem CID: 45033173

CALCULATED PROPERTIES

• Acid pKa: 3.2692156
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.599501
• LogD (pH = 7.4): -1.6273814
• Log P: -1.5989157
• Molar Refractivity: 104.3821 cm^3
• Polarizability: 41.30063 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